CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP=FULLultrafine /3-21G

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al^-	Aluminum atom anion	³P	K_h
20	Al⁺	Aluminum atom cation	¹S	K_h
21	Ga	Gallium atom	²P
22	Ga^-	Gallium atom anion	³P	O_h
23	Ga⁺	Gallium atom cation	¹S
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
27	GaH	Gallium monohydride	¹Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₃⁺	boron trihydride cation	²E^'	D_3h
30	BH₃⁺	boron trihydride cation	²B₂	C_2v
31	BH₃⁺	boron trihydride cation		C_2v
32	AlH₃	aluminum trihydride	¹A₁^'	D_3h
33	AlH₃^-	aluminum trihydride anion		C_3v
34	ScH₃	Scandium trihydride	¹A₁^'	D_3h
35	ScH₃	Scandium trihydride	¹A₁	C_3v
36	BH₄	borohydride	²B₂	C_2v
37	BH₄^-	borohydride anion	¹A₁	T_d
38	C	Carbon atom	³P₀	K_h
39	Si^-	Silicon atom anion	⁴S	K_h
40	Ge	Germanium atom	³P	K_h
41	Ge^-	Germanium anion	⁴S	K_h
42	Ge⁺	Germanium cation	²P	K_h
43	Sn⁺	Tin cation
44	CH	Methylidyne	²Π_1/2	C_∞v
45	SiH	Silylidyne	²Π	C_∞v
46	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
47	GeH	germylidene	²Π	C_∞v
48	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
49	CH₂	Methylene	³B₁	C_2v
50	CH₂	Methylene	³Σ_G	D_∞h
51	CH₂^-	methylene anion	²B₁	C_2v
52	CH₂⁺	methylene cation	²A₁	C_2v
53	CH₂⁺	methylene cation	²Π	D_∞h
54	GeH₂	germylene	¹A₁	C_2v
55	SiH₃	Silyl radical	²A₁	C_3v
56	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
57	GeH₃	Germyl radical	²A₁	C_3v
58	GeH₃⁺	germyl cation	¹A₁^'	D_3h
59	CH₄	Methane	¹A₁	T_d
60	CH₄^-	Methane anion	²A₁	T_d
61	CH₄^-	Methane anion	²A₁	C_3v
62	SiH₂D₂	silane-d2
63	SiH₄	Silane	¹A₁	T_d
64	SiH₄⁺	Silane cation	²B₁	C_2v
65	GeH₄	Germane	¹A₁	T_d
66	SiH₅⁺	Silane, protonated
67	N	Nitrogen atom	⁴S	K_h
68	V⁺	Vanadium atom cation	⁵D	K_h
69	As	Arsenic atomic	⁴S	K_h
70	As^-	Arsenic anion	³P	K_h
71	As⁺	Arsenic cation	³P	K_h
72	NH	Imidogen	¹Δ⁺	C_∞v
73	PH	phosphorus monohydride	³Σ^-	C_∞v
74	AsH	Arsenic monohydride	³Σ	C_∞v
75	NH₂	Amino radical	²B₁	C_2v
76	NH₂⁺	Amino cation	³B₁	C_2v
77	NH₂⁺	Amino cation	¹A₁	C_2v
78	NH₃	Ammonia	¹A₁	C_3v
79	NH₃^-	Ammonia anion	²A₁	C_3v
80	PH₃	Phosphine	¹A₁	C_3v
81	PH₃⁺	Phosphine cation	²A₁	C_3v
82	AsH₃	Arsine	¹A₁	C_3v
83	AsH₃⁺	Arsine cation	²A₁	C_3v
84	AsH₄⁺	Arsonium
85	NH₄	Ammonium radical
86	NH₄⁺	ammonium cation	¹A₁	T_d
87	PH₄	Phosphoranyl radical
88	O	Oxygen atom	³S	K_h
89	S	Sulfur atom	³P	K_h
90	S	Sulfur atom
91	S^-	Sulfur atom anion	²P	K_h
92	S⁺	Sulfur atom cation	⁴S	K_h
93	Se	Selenium atom	³P	K_h
94	Se^-	Selenium atom anion	²P	K_h
95	Se⁺	Selenium atom cation	⁴S	K_h
96	OH	Hydroxyl radical	²Π	C_∞v
97	OH^-	hydroxide anion	¹Σ	C_∞v
98	OH⁺	hydoxyl cation	³Σ	C_∞v
99	HS^-	mercapto anion	¹Σ	C_∞v
100	HS⁺	sulfur monohydride cation	³Σ	C_∞v
101	CrH	Chromium hydride	⁶Σ	C_∞v
102	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
103	HSe	Selenium monohydride	²Π	C_∞v
104	HSe^-	selenium monohydride anion	¹Σ	C_∞v
105	HSe⁺	selenium monohydride cation	³Σ	C_∞v
106	H₂O	Water	¹A₁	C_2v
107	H₂O^-	water anion	²A₁	C_2v
108	H₂O^-	water anion	²A^'	C_s
109	H₂O⁺	water cation	²B₁	C_2v
110	HDO	Water-d1	¹A₁	C_2v
111	H₂S	Hydrogen sulfide	¹A₁	C_2v
112	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
113	H₂Se	Hydrogen selenide	¹A₁	C_2v
114	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
115	H₃O⁺	hydronium cation	¹A₁	C_3v
116	H₃S⁺	Sulfonium cation	¹A₁	C_3v
117	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
118	F	Fluorine atom	²P	K_h
119	F^-	Fluorine atom anion	¹S	K_h
120	F⁺	Fluorine atom cation	³S	K_h
121	F⁺	Fluorine atom cation	¹D	K_h
122	Cl	Chlorine atom	²P	K_h
123	Cl^-	Chlorine atom anion	¹S	K_h
124	Cl⁺	Chlorine atom cation	³P	K_h
125	Cl⁺	Chlorine atom cation	¹D	K_h
126	Br	Bromine atom	²P	K_h
127	Br^-	Bromine atom anion	¹S	K_h
128	Br⁺	Bromine atom cation	³P	K_h
129	HF	Hydrogen fluoride	¹Σ	C_∞v
130	HF^-	hydrogen fluoride anion	²Σ	C_∞v
131	HF⁺	hydrogen fluoride cation	²Π	C_∞v
132	HCl	Hydrogen chloride	¹Σ	C_∞v
133	HCl^-	hydrogen chloride anion	²Σ	C_∞v
134	HCl⁺	hydrogen chloride cation	²Π	C_∞v
135	HBr	hydrogen bromide	¹Σ	C_∞v
136	HBr^-	hydrogen bromide anion	²Σ	C_∞v
137	HBr⁺	hydrogen bromide cation	²Π	C_∞v
138	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
139	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
140	Ne	Neon atom	¹S	K_h
141	Ne	Neon atom
142	Kr	Krypton atom	¹S	K_h
143	Kr⁺	Krypton cation	²P	K_h
144	HeLi⁺	Helium Lithium cation
145	ArH⁺	Argon hydride cation	¹Σ	C_∞v
146	KrH⁺	Protonated Krypton	¹Σ	C_∞v
147	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
148	Ni	Nickel atom	³F	K_h
149	NaLi	lithium sodium	¹Σ	C_∞v
150	Na₂	Sodium diatomic	¹Σ_g	D_∞h
151	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
152	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
153	NaK⁺	Sodium Potassium diatomic cation		1
154	BeMg	Beryllium Magnesium	¹Σ	C_∞v
155	LiAl	Lithium Aluminum
156	NaAl	Sodium aluminum	¹Σ	C_∞v
157	B₂⁺	Boron diatomic cation	²Π	D_∞h
158	BAl	Boron Aluminum	³Σ	C_∞v
159	BGa	Boron Gallium	³Σ	C_∞v
160	AlGa	Aluminum Gallium	³Σ	C_∞v
161	AlGa	Aluminum Gallium	¹Σ	C_∞v
162	HBBH	Diborane(2)	³Σ_G	D_∞h
163	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
164	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
165	B₂H₆	Diborane	¹A_g	D_2h
166	B₂H₆⁺	Diborane cation
167	CaC	Calcium monocarbide
168	BSi	Boron silicide	⁴Σ	C_∞v
169	BSi	Boron silicide	²Σ	C_∞v
170	GeC	Germanium monocarbide	¹Σ	C_∞v
171	SiGe	Silicon Germanium
172	SiGe	Silicon Germanium
173	C₂H	Ethynyl radical	²Σ	C_∞v
174	C₂H^-	Ethynyl anion	¹Σ	C_∞v
175	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
176	C₂H₂⁺	acetylene cation
177	H₂CC^-	vinylidene anion
178	HCCH^-	acetylene anion
179	HCCH^-	acetylene anion
180	Si₂H₂	disilyne
181	Si₂H₂	disilyne
182	Si₂H₂	disilyne
183	CH₃Li	methyl lithium	¹A₁	C_3v
184	CH₂BH	methyleneborane	¹A₁	C_2v
185	C₂H₃	vinyl	²A^'	C_s
186	C₂H₃^-	vinyl anion	¹A^'	C_s
187	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
188	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
189	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
190	C₂H₄⁺	Ethylene cation	²B₃	D₂
191	Si₂H₄	Disilene
192	Si₂H₄	Disilene
193	Si₂H₄	Disilene
194	CH₃BH₂	methylborane	¹A^'	C_s
195	C₂H₅	Ethyl radical	²A^'	C_s
196	C₂H₆	Ethane	¹A_1g	D_3d
197	C₂H₆⁺	ethane cation	²B_g	C_2h
198	C₂H₆⁺	ethane cation	²A_1g	D_3d
199	Si₂H₆	disilane	¹E_u	D_3d
200	LiN	Lithium Nitride	³Σ	C_∞v
201	LiP	Lithium monophosphide
202	LiP	Lithium monophosphide
203	MgN	Magnesium Nitride
204	MgN	Magnesium Nitride
205	BP	Boron monophosphide	³Π	C_∞v
206	BP	Boron monophosphide	¹Σ	C_∞v
207	GaP	Gallium monophosphide	³Σ	C_∞v
208	GaP	Gallium monophosphide	¹Σ	C_∞v
209	GaAs	Gallium arsenide	³Π
210	GaAs	Gallium arsenide	¹Σ
211	CN	Cyano radical	²Σ	C_∞v
212	SiP	Silicon monophosphide	²Π	C_∞v
213	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
214	N₂	Nitrogen diatomic
215	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
216	PN	Phosphorus mononitride	¹Σ	C_∞v
217	HCN	Hydrogen cyanide	¹Σ	C_∞v
218	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
219	HNC⁺	hydrogen isocyanide cation
220	HCP⁺	Phosphaethyne cation
221	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
222	LiNH₂	lithium amide
223	HBNH	Boranimine	¹Σ	C_∞v
224	H₂NN	Isodiazene
225	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
226	N₂H₂⁺	trans-diazene cation
227	CH₂NH	Methanimine	¹A^'	C_s
228	CH₂NH⁺	Methanimine cation
229	CHNH₂	aminomethylene
230	CHNH₂⁺	Aminocarbene cation
231	BH₂NH₂	Boranamine
232	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
233	N₂H₄	Hydrazine	¹A	C₂
234	CH₃NH₂	methyl amine	¹A^'	C_s
235	SiH₃NH₂	Silane, amino
236	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
237	BH₃PH₃	borane phosphine
238	BH₃NH₃	borane ammonia	¹A₁	C_3v
239	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
240	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
241	N₂H₇⁺	ammonia ammonium dimer
242	LiSe	Lithium monoselenide
243	CaO	Calcium monoxide	¹Σ	C_∞v
244	MgS⁺	magnesium sulfide cation	²Π	C_∞v
245	CaS	Calcium sulfide	¹Σ	C_∞v
246	BO	boron monoxide	²Σ	C_∞v
247	GaO	Gallium monoxide	²Σ	C_∞v
248	GaS	Gallium monosulfide
249	CO	Carbon monoxide	¹Σ	C_∞v
250	CO^-	carbon monoxide anion	²Π	C_∞v
251	CO⁺	carbon monoxide cation	²Σ	C_∞v
252	SiO	Silicon monoxide	¹Σ	C_∞v
253	SiS	silicon monosulfide	¹Σ	C_∞v
254	CSe	Carbon monoselenide	¹Σ	C_∞v
255	GeO	Germanium monoxide	¹Σ	C_∞v
256	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
257	GeS	Germanium monosulfide	¹Σ	C_∞v
258	SiSe	Silicon Monoselenide
259	SiSe⁺	Silicon Monoselenide cation
260	GeSe	Germanium monoselenide
261	NO	Nitric oxide	²Π	C_∞v
262	NO^-	nitric oxide anion	³Σ	C_∞v
263	NO⁺	nitric oxide cation	¹Σ	C_∞v
264	NS	Mononitrogen monosulfide	²Π	C_∞v
265	PO	Phosphorus monoxide	²Π	C_∞v
266	PS	phosphorus sulfide	²Σ	C_∞v
267	NSe	Nitrogen monoselenide	²Π	C_∞v
268	AsS	Arsenic monosulfide	²Π	C_∞v
269	PSe	Phosphorus monoselenide	²Π	C_∞v
270	AsSe	Arsenic monoselenide	²Π	C_∞v
271	O₂^-	oxygen diatomic anion	²Π	D_∞h
272	SO	Sulfur monoxide	³Σ	C_∞v
273	SO	Sulfur monoxide	¹Σ	C_∞v
274	SO⁺	sulfur monoxide cation	²Π	C_∞v
275	S₂	Sulfur diatomic	³Σ_g	D_∞h
276	SeO	Selenium monoxide	³Σ	C_∞v
277	Se₂	Selenium diatomic	³Σ_g	D_∞h
278	LiOH	lithium hydroxide	¹Σ	C_∞v
279	KOH	Potassium hydroxide	¹Σ	C_∞v
280	BeOH	beryllium monohydroxide	²A^'	C_s
281	HBO	Boron hydride oxide	¹Σ	C_∞v
282	HBS	hydrogen boron sulfide	¹Σ	C_∞v
283	COH	Hydroxymethylidyne
284	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
285	HCO	Formyl radical	²A^'	C_s
286	HCO^-	formyl anion	¹A^'	C_s
287	HCO⁺	Formyl cation	¹Σ	C_∞v
288	HNO	Nitrosyl hydride	¹A^'	C_s
289	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
290	NOH	Hydroxyimidogen	³A^"	C_s
291	NOH⁺	O-protonated nitric oxide	²A^'	C_s
292	HO₂⁺	Hydroperoxy cation	³A^"	C_s
293	HSO⁺	Sulfur Monoxide, S-protonated
294	SOH	Sulfur Hydroxide
295	SOH⁺	Sulfur Monoxide, protonated
296	H₂CO^-	formaldehyde anion	²A^'	C_s
297	H₂CO^-	formaldehyde anion
298	H₂CO⁺	formaldehyde cation	²B₂	C_2v
299	H₂CS	Thioformaldehyde	¹A₁	C_2v
300	H₂CS^-	thioformaldehyde anion
301	H₂CS^-	thioformaldehyde anion
302	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
303	H₂CSe	Selenoformaldehyde
304	H₂NO	nitroxide	²B₁	C_2v
305	H₂NO	nitroxide	²A^'	C_s
306	H₂O₂	Hydrogen peroxide	¹A	C₂
307	H₂OO	water oxide
308	HOSH	hydrogen thioperoxide
309	H₂S₂	Disulfane	¹A	C₂
310	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
311	H₂Se₂	hydrogen diselenide
312	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
313	CH₃O^-	methoxy anion	¹A₁	C_3v
314	CH₃O⁺	Methoxy cation	³A₁	C_3v
315	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
316	NH₂OH	hydroxylamine	¹A^'	C_s
317	NH₂OH⁺	Hydroxylamine cation
318	NH₂SH	Thiohydroxylamine
319	NH₂SH	Thiohydroxylamine
320	NH₃S	sulfidoazane
321	CH₃OH	Methyl alcohol	¹A^'	C_s
322	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
323	CH₃SH	Methanethiol	¹A^'	C_s
324	CH₃SH⁺	Methanethiol cation	²A^"	C_s
325	SiH₃OH	silanol
326	NH₂OH₂⁺	protonated hydroxylamine
327	NH₃OH⁺	N-protonated hydroxylamine
328	H₂OH₂O	water dimer	¹A^'	C_s
329	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
330	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
331	LiF	lithium fluoride	¹Σ	C_∞v
332	LiCl	lithium chloride	¹Σ	C_∞v
333	LiCl⁺	lithium chloride cation	²Π	C_∞v
334	NaF⁺	sodium fluoride cation	²Σ	C_∞v
335	LiBr	Lithium Bromide	¹Σ	C_∞v
336	LiF⁺	lithium fluoride cation	²Π	C_∞v
337	TiCl	Titanium Monochloride	⁴Σ	C_∞v
338	ZnF	Zinc monofluoride	²Σ	C_∞v
339	CaBr	Calcium monobromide
340	BF	Boron monofluoride	¹Σ	C_∞v
341	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
342	GaF	Gallium monofluoride	¹Σ	C_∞v
343	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
344	AlBr	Aluminum monobromide
345	GaCl	Gallium monochloride	¹Σ_G	C_∞v
346	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
347	GaBr	Gallium monobromide
348	CF	Fluoromethylidyne	²Π	C_∞v
349	SiF	silicon monofluoride	²Π	C_∞v
350	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
351	SiCl	Clorosilylidyne	²Π	C_∞v
352	CBr	Carbon monobromide	²Π	C_∞v
353	GeF	Germanium monofluoride	²Π	C_∞v
354	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
355	GeCl	Germanium monochloride	²Π	C_∞v
356	GeCl⁺	Germanium monochloride cation
357	SiBr	Silicon monobromide	²Π	C_∞v
358	SiBr⁺	Silicon monobromide cation
359	NCl	nitrogen monochloride	³Σ	C_∞v
360	AsCl	Arsenic monochloride	³Σ	C_∞v
361	PBr	Phosphorus monobromide
362	FO	Oxygen monofluoride	²Π	C_∞v
363	ClO	Monochlorine monoxide	²Π	C_∞v
364	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
365	SF	Monosulfur monofluoride	²Π	C_∞v
366	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
367	SCl	sulfur monochloride	²Π	C_∞v
368	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
369	BrO	Bromine monoxide	²Π	C_∞v
370	BrO⁺	Bromine monoxide cation
371	SBr	Sulfur monobromide radical
372	SBr⁺	Sulfur monobromide cation
373	IO	Iodine monoxide
374	SeBr	Selenium monobromide
375	BrCl	Bromine monochloride	¹Σ	C_∞v
376	F₂	Fluorine diatomic	¹Σ_g	D_∞h
377	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
378	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
379	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
380	ClF⁺	clorine monofluoride cation	²Π	C_∞v
381	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
382	BrF	Bromine monofluoride	¹Σ	C_∞v
383	Br₂	Bromine diatomic	¹Σ_g	D_∞h
384	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
385	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
386	HCF	Fluoromethylene	¹A^'	C_s
387	HCF	Fluoromethylene	³A^"	C_s
388	HSiF	fluorosilylene
389	HSiCl	Chlorosilylene
390	HSiBr	monobromosilylene
391	HOF	Hypofluorous acid	¹A^'	C_s
392	HOCl	hypochlorous acid	¹A^'	C_s
393	HOCl⁺	hypochlorous acid cation
394	F₂H⁺	Fluorine, protonated	¹A^'	C_s
395	ClFH⁺	Chlorine fluoride, F-protonated
396	FClH⁺	Chlorine fluoride, Cl-protonated
397	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
398	CH₂Br	bromomethyl radical
399	CH₂F	fluoromethyl radical	²A	C_s
400	CH₂F⁺	fluoromethyl cation
401	CH₂Cl⁺	chloromethyl cation
402	CH₂Cl	chloromethyl radical	²A^'	C_s
403	CH₂Cl	chloromethyl radical	²B₁	C_2v
404	NH₂Cl	chloramine	¹A^'	C_s
405	CH₃F⁺	methyl fluoride cation
406	CH₃F	Methyl fluoride	¹A₁	C_3v
407	CH₃Cl	Methyl chloride	¹A₁	C_3v
408	CH₃Cl⁺	Methyl chloride cation
409	SiH₃F	monofluorosilane	¹A₁	C_3v
410	SiH₃Cl	chlorosilane	¹A₁	C₁
411	CH₃Br	methyl bromide	¹A₁	C_3v
412	GeH₃F	monofluorogermane
413	GeH₃Cl	monochlorogermane
414	SiH₃Br	bromosilane	¹A₁	C_3v
415	NH₃Cl⁺	protonated monochloroammonia
416	CH₃ClH⁺	methyl chloride, protonated
417	NH₄Cl	Ammonium chloride
418	LiNe⁺	Lithium Neon cation
419	Ar₂	Argon diatomic	¹S_g	D_∞h
420	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
421	C₃	carbon trimer	¹Σ_g	D_∞h
422	C₃	carbon trimer	¹A₁	C_2v
423	SiC₂	Silicon dicarbide
424	C₃H₄	cyclopropene	¹A₁	C_2v
425	CH₂CCH₂	allene	¹A₁	D_2d
426	CH₃CCH	propyne	¹A^'	C_3v
427	CH₂CHCH₃	Propene	¹A^'	C_s
428	C₃H₇	n-Propyl radical	²A^"	C₁
429	C₃H₇⁺	cyclopropane, protonated
430	CH₃CHCH₃	Isopropyl radical	²A	C₂
431	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
432	CH₃CHCH₃⁺	Isopropyl cation
433	C₃H₈	Propane	¹A₁	C_2v
434	Si₃H₈	trisilane
435	LiCN	lithium cyanide	¹Σ	C*V LiCN
436	KCN	Potassium cyanide	¹Σ	C_∞v
437	KCN	Potassium cyanide	¹Σ	C_∞v
438	KCN	Potassium cyanide	¹A^'	C_s
439	ZnCN	Zinc monocyanide	²Σ	C_∞v
440	ZnNC	Zinc isocyanide	²Σ	C_∞v
441	AlCN	Aluminum monocyanide
442	AlNC	Aluminum isocyanide
443	CNN	Diazocarbene
444	N₃	azide radical	²Π_g	D_∞h
445	N₃⁺	azide cation	³Σ_g	D_∞h
446	N₃⁺	azide cation	³Σ	C_∞v
447	HCNN	diazomethyl radical
448	HN₃	hydrogen azide	¹A^'	C_s
449	HN₃⁺	Hydrazoic acid cation
450	HNCNH	diiminomethane	¹A	C₂
451	HNNNH⁺	1,2-Triazadienium
452	NH₂NN⁺	hydrazoic acid, protonated
453	CH₃CN	Acetonitrile	¹A₁	C_3v
454	CH₃CN^-	acetonitrile anion	²E	C_3v
455	CH₃CN^-	acetonitrile anion	²A^'	C_s
456	CHNCH₂	2H-Azirine
457	CHNHCH	1H-Azirine
458	H₂CCNH	Ethenimine
459	H₂CNCH	methyleneaminomethylene
460	HCCNH₂	Ethynamine
461	HCNCH₂⁺	2H-Azirine cation
462	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
463	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
464	NH₂CNH⁺	cyanamide, cn protonated
465	NH₃CN⁺	cyanamide, amine protonated
466	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
467	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
468	CH₃CH₂NH₂	Ethylamine
469	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
470	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
471	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
472	Li₂O	dilithium oxide	¹Σ_g	D_∞h
473	Na₂O	disodium monoxide	¹Σ_g	Linear
474	Na₂O	disodium monoxide	¹A₁	C_2v
475	Na₂S	Sodium sulfide
476	Na₂S	Sodium sulfide
477	LiO₂	Lithium dioxide
478	NaO₂	Sodium superoxide
479	NCO	isocyanato radical	²Π	C_∞v
480	N₂O	Nitrous oxide	¹Σ	C_∞v
481	N₂O^-	Nitrous oxide anion	²A^'	C_s
482	OCS	Carbonyl sulfide	¹Σ	C_∞v
483	CS₂	Carbon disulfide	¹Σ_g	D_∞h
484	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
485	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
486	OCSe	Carbonyl selenide	¹Σ	C_∞v
487	SCSe	Carbon sulfide selenide
488	NO₂	Nitrogen dioxide	²A₁	C_2v
489	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
490	NSO	sulfinyl amidogen
491	SNO	Nitrogen oxide sulfide
492	O₃	Ozone	¹A₁	C_s
493	SO₂	Sulfur dioxide	¹A₁	C_2v
494	SSO	Disulfur monoxide	¹A^'	C_s
495	S₃	Sulfur trimer	¹A₁	C_2v
496	S₃	Sulfur trimer
497	SeO₂	Selenium dioxide	¹A₁	C_2v
498	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
499	HCCO	ketenyl radical	²Π	C_∞v
500	HCCO	ketenyl radical	²A^"	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

SiH₄⁺

Silane cation

²B₁

C_2v

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

¹Δ⁺

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

100

HS⁺

sulfur monohydride cation

³Σ

C_∞v

101

CrH

Chromium hydride

⁶Σ

C_∞v

102

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

103

HSe

Selenium monohydride

²Π

C_∞v

104

HSe^-

selenium monohydride anion

¹Σ

C_∞v

105

HSe⁺

selenium monohydride cation

³Σ

C_∞v

106

H₂O

Water

¹A₁

C_2v

107

H₂O^-

water anion

²A₁

C_2v

108

H₂O^-

water anion

²A^'

C_s

109

H₂O⁺

water cation

²B₁

C_2v

110

HDO

Water-d1

¹A₁

C_2v

111

H₂S

Hydrogen sulfide

¹A₁

C_2v

112

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

113

H₂Se

Hydrogen selenide

¹A₁

C_2v

114

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

115

H₃O⁺

hydronium cation

¹A₁

C_3v

116

H₃S⁺

Sulfonium cation

¹A₁

C_3v

117

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

118

Fluorine atom

²P

K_h

119

F^-

Fluorine atom anion

¹S

K_h

120

F⁺

Fluorine atom cation

³S

K_h

121

F⁺

Fluorine atom cation

¹D

K_h

122

Chlorine atom

²P

K_h

123

Cl^-

Chlorine atom anion

¹S

K_h

124

Cl⁺

Chlorine atom cation

³P

K_h

125

Cl⁺

Chlorine atom cation

¹D

K_h

126

Bromine atom

²P

K_h

127

Br^-

Bromine atom anion

¹S

K_h

128

Br⁺

Bromine atom cation

³P

K_h

129

Hydrogen fluoride

¹Σ

C_∞v

130

HF^-

hydrogen fluoride anion

²Σ

C_∞v

131

HF⁺

hydrogen fluoride cation

²Π

C_∞v

132

HCl

Hydrogen chloride

¹Σ

C_∞v

133

HCl^-

hydrogen chloride anion

²Σ

C_∞v

134

HCl⁺

hydrogen chloride cation

²Π

C_∞v

135

HBr

hydrogen bromide

¹Σ

C_∞v

136

HBr^-

hydrogen bromide anion

²Σ

C_∞v

137

HBr⁺

hydrogen bromide cation

²Π

C_∞v

138

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

139

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

140

Neon atom

¹S

K_h

141

Neon atom

142

Krypton atom

¹S

K_h

143

Kr⁺

Krypton cation

²P

K_h

144

HeLi⁺

Helium Lithium cation

145

ArH⁺

Argon hydride cation

¹Σ

C_∞v

146

KrH⁺

Protonated Krypton

¹Σ

C_∞v

147

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

148

Nickel atom

³F

K_h

149

NaLi

lithium sodium

¹Σ

C_∞v

150

Na₂

Sodium diatomic

¹Σ_g

D_∞h

151

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

152

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

153

NaK⁺

Sodium Potassium diatomic cation

154

BeMg

Beryllium Magnesium

¹Σ

C_∞v

155

LiAl

Lithium Aluminum

156

NaAl

Sodium aluminum

¹Σ

C_∞v

157

B₂⁺

Boron diatomic cation

²Π

D_∞h

158

BAl

Boron Aluminum

³Σ

C_∞v

159

BGa

Boron Gallium

³Σ

C_∞v

160

AlGa

Aluminum Gallium

³Σ

C_∞v

161

AlGa

Aluminum Gallium

¹Σ

C_∞v

162

HBBH

Diborane(2)

³Σ_G

D_∞h

163

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

164

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

165

B₂H₆

Diborane

¹A_g

D_2h

166

B₂H₆⁺

Diborane cation

167

CaC

Calcium monocarbide

168

BSi

Boron silicide

⁴Σ

C_∞v

169

BSi

Boron silicide

²Σ

C_∞v

170

GeC

Germanium monocarbide

¹Σ

C_∞v

171

SiGe

Silicon Germanium

172

SiGe

Silicon Germanium

173

C₂H

Ethynyl radical

²Σ

C_∞v

174

C₂H^-

Ethynyl anion

¹Σ

C_∞v

175

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

176

C₂H₂⁺

acetylene cation

177

H₂CC^-

vinylidene anion

178

HCCH^-

acetylene anion

179

HCCH^-

acetylene anion

180

Si₂H₂

disilyne

181

Si₂H₂

disilyne

182

Si₂H₂

disilyne

183

CH₃Li

methyl lithium

¹A₁

C_3v

184

CH₂BH

methyleneborane

¹A₁

C_2v

185

C₂H₃

vinyl

²A^'

C_s

186

C₂H₃^-

vinyl anion

¹A^'

C_s

187

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

188

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

189

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

190

C₂H₄⁺

Ethylene cation

²B₃

D₂

191

Si₂H₄

Disilene

192

Si₂H₄

Disilene

193

Si₂H₄

Disilene

194

CH₃BH₂

methylborane

¹A^'

C_s

195

C₂H₅

Ethyl radical

²A^'

C_s

196

C₂H₆

Ethane

¹A_1g

D_3d

197

C₂H₆⁺

ethane cation

²B_g

C_2h

198

C₂H₆⁺

ethane cation

²A_1g

D_3d

199

Si₂H₆

disilane

¹E_u

D_3d

200

LiN

Lithium Nitride

³Σ

C_∞v

201

LiP

Lithium monophosphide

202

LiP

Lithium monophosphide

203

MgN

Magnesium Nitride

204

MgN

Magnesium Nitride

205

Boron monophosphide

³Π

C_∞v

206

Boron monophosphide

¹Σ

C_∞v

207

GaP

Gallium monophosphide

³Σ

C_∞v

208

GaP

Gallium monophosphide

¹Σ

C_∞v

209

GaAs

Gallium arsenide

³Π

210

GaAs

Gallium arsenide

¹Σ

211

Cyano radical

²Σ

C_∞v

212

SiP

Silicon monophosphide

²Π

C_∞v

213

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

214

N₂

Nitrogen diatomic

215

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

216

Phosphorus mononitride

¹Σ

C_∞v

217

HCN

Hydrogen cyanide

¹Σ

C_∞v

218

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

219

HNC⁺

hydrogen isocyanide cation

220

HCP⁺

Phosphaethyne cation

221

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

222

LiNH₂

lithium amide

223

HBNH

Boranimine

¹Σ

C_∞v

224

H₂NN

Isodiazene

225

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

226

N₂H₂⁺

trans-diazene cation

227

CH₂NH

Methanimine

¹A^'

C_s

228

CH₂NH⁺

Methanimine cation

229

CHNH₂

aminomethylene

230

CHNH₂⁺

Aminocarbene cation

231

BH₂NH₂

Boranamine

232

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

233

N₂H₄

Hydrazine

¹A

C₂

234

CH₃NH₂

methyl amine

¹A^'

C_s

235

SiH₃NH₂

Silane, amino

236

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

237

BH₃PH₃

borane phosphine

238

BH₃NH₃

borane ammonia

¹A₁

C_3v

239

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

240

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

241

N₂H₇⁺

ammonia ammonium dimer

242

LiSe

Lithium monoselenide

243

CaO

Calcium monoxide

¹Σ

C_∞v

244

MgS⁺

magnesium sulfide cation

²Π

C_∞v

245

CaS

Calcium sulfide

¹Σ

C_∞v

246

boron monoxide

²Σ

C_∞v

247

GaO

Gallium monoxide

²Σ

C_∞v

248

GaS

Gallium monosulfide

249

Carbon monoxide

¹Σ

C_∞v

250

CO^-

carbon monoxide anion

²Π

C_∞v

251

CO⁺

carbon monoxide cation

²Σ

C_∞v

252

SiO

Silicon monoxide

¹Σ

C_∞v

253

SiS

silicon monosulfide

¹Σ

C_∞v

254

CSe

Carbon monoselenide

¹Σ

C_∞v

255

GeO

Germanium monoxide

¹Σ

C_∞v

256

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

257

GeS

Germanium monosulfide

¹Σ

C_∞v

258

SiSe

Silicon Monoselenide

259

SiSe⁺

Silicon Monoselenide cation

260

GeSe

Germanium monoselenide

261

Nitric oxide

²Π

C_∞v

262

NO^-

nitric oxide anion

³Σ

C_∞v

263

NO⁺

nitric oxide cation

¹Σ

C_∞v

264

Mononitrogen monosulfide

²Π

C_∞v

265

Phosphorus monoxide

²Π

C_∞v

266

phosphorus sulfide

²Σ

C_∞v

267

NSe

Nitrogen monoselenide

²Π

C_∞v

268

AsS

Arsenic monosulfide

²Π

C_∞v

269

PSe

Phosphorus monoselenide

²Π

C_∞v

270

AsSe

Arsenic monoselenide

²Π

C_∞v

271

O₂^-

oxygen diatomic anion

²Π

D_∞h

272

Sulfur monoxide

³Σ

C_∞v

273

Sulfur monoxide

¹Σ

C_∞v

274

SO⁺

sulfur monoxide cation

²Π

C_∞v

275

S₂

Sulfur diatomic

³Σ_g

D_∞h

276

SeO

Selenium monoxide

³Σ

C_∞v

277

Se₂

Selenium diatomic

³Σ_g

D_∞h

278

LiOH

lithium hydroxide

¹Σ

C_∞v

279

KOH

Potassium hydroxide

¹Σ

C_∞v

280

BeOH

beryllium monohydroxide

²A^'

C_s

281

HBO

Boron hydride oxide

¹Σ

C_∞v

282

HBS

hydrogen boron sulfide

¹Σ

C_∞v

283

COH

Hydroxymethylidyne

284

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

285

HCO

Formyl radical

²A^'

C_s

286

HCO^-

formyl anion

¹A^'

C_s

287

HCO⁺

Formyl cation

¹Σ

C_∞v

288

HNO

Nitrosyl hydride

¹A^'

C_s

289

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

290

NOH

Hydroxyimidogen

³A^"

C_s

291

NOH⁺

O-protonated nitric oxide

²A^'

C_s

292

HO₂⁺

Hydroperoxy cation

³A^"

C_s

293

HSO⁺

Sulfur Monoxide, S-protonated

294

SOH

Sulfur Hydroxide

295

SOH⁺

Sulfur Monoxide, protonated

296

H₂CO^-

formaldehyde anion

²A^'

C_s

297

H₂CO^-

formaldehyde anion

298

H₂CO⁺

formaldehyde cation

²B₂

C_2v

299

H₂CS

Thioformaldehyde

¹A₁

C_2v

300

H₂CS^-

thioformaldehyde anion

301

H₂CS^-

thioformaldehyde anion

302

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

303

H₂CSe

Selenoformaldehyde

304

H₂NO

nitroxide

²B₁

C_2v

305

H₂NO

nitroxide

²A^'

C_s

306

H₂O₂

Hydrogen peroxide

¹A

C₂

307

H₂OO

water oxide

308

HOSH

hydrogen thioperoxide

309

H₂S₂

Disulfane

¹A

C₂

310

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

311

H₂Se₂

hydrogen diselenide

312

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

313

CH₃O^-

methoxy anion

¹A₁

C_3v

314

CH₃O⁺

Methoxy cation

³A₁

C_3v

315

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

316

NH₂OH

hydroxylamine

¹A^'

C_s

317

NH₂OH⁺

Hydroxylamine cation

318

NH₂SH

Thiohydroxylamine

319

NH₂SH

Thiohydroxylamine

320

NH₃S

sulfidoazane

321

CH₃OH

Methyl alcohol

¹A^'

C_s

322

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

323

CH₃SH

Methanethiol

¹A^'

C_s

324

CH₃SH⁺

Methanethiol cation

²A^"

C_s

325

SiH₃OH

silanol

326

NH₂OH₂⁺

protonated hydroxylamine

327

NH₃OH⁺

N-protonated hydroxylamine

328

H₂OH₂O

water dimer

¹A^'

C_s

329

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

330

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

331

LiF

lithium fluoride

¹Σ

C_∞v

332

LiCl

lithium chloride

¹Σ

C_∞v

333

LiCl⁺

lithium chloride cation

²Π

C_∞v

334

NaF⁺

sodium fluoride cation

²Σ

C_∞v

335

LiBr

Lithium Bromide

¹Σ

C_∞v

336

LiF⁺

lithium fluoride cation

²Π

C_∞v

337

TiCl

Titanium Monochloride

⁴Σ

C_∞v

338

ZnF

Zinc monofluoride

²Σ

C_∞v

339

CaBr

Calcium monobromide

340

Boron monofluoride

¹Σ

C_∞v

341

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

342

GaF

Gallium monofluoride

¹Σ

C_∞v

343

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

344

AlBr

Aluminum monobromide

345

GaCl

Gallium monochloride

¹Σ_G

C_∞v

346

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

347

GaBr

Gallium monobromide

348

Fluoromethylidyne

²Π

C_∞v

349

SiF

silicon monofluoride

²Π

C_∞v

350

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

351

SiCl

Clorosilylidyne

²Π

C_∞v

352

CBr

Carbon monobromide

²Π

C_∞v

353

GeF

Germanium monofluoride

²Π

C_∞v

354

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

355

GeCl

Germanium monochloride

²Π

C_∞v

356

GeCl⁺

Germanium monochloride cation

357

SiBr

Silicon monobromide

²Π

C_∞v

358

SiBr⁺

Silicon monobromide cation

359

NCl

nitrogen monochloride

³Σ

C_∞v

360

AsCl

Arsenic monochloride

³Σ

C_∞v

361

PBr

Phosphorus monobromide

362

Oxygen monofluoride

²Π

C_∞v

363

ClO

Monochlorine monoxide

²Π

C_∞v

364

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

365

Monosulfur monofluoride

²Π

C_∞v

366

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

367

SCl

sulfur monochloride

²Π

C_∞v

368

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

369

BrO

Bromine monoxide

²Π

C_∞v

370

BrO⁺

Bromine monoxide cation

371

SBr

Sulfur monobromide radical

372

SBr⁺

Sulfur monobromide cation

373

Iodine monoxide

374

SeBr

Selenium monobromide

375

BrCl

Bromine monochloride

¹Σ

C_∞v

376

F₂

Fluorine diatomic

¹Σ_g

D_∞h

377

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

378

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

379

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

380

ClF⁺

clorine monofluoride cation

²Π

C_∞v

381

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

382

BrF

Bromine monofluoride

¹Σ

C_∞v

383

Br₂

Bromine diatomic

¹Σ_g

D_∞h

384

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

385

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

386

HCF

Fluoromethylene

¹A^'

C_s

387

HCF

Fluoromethylene

³A^"

C_s

388

HSiF

fluorosilylene

389

HSiCl

Chlorosilylene

390

HSiBr

monobromosilylene

391

HOF

Hypofluorous acid

¹A^'

C_s

392

HOCl

hypochlorous acid

¹A^'

C_s

393

HOCl⁺

hypochlorous acid cation

394

F₂H⁺

Fluorine, protonated

¹A^'

C_s

395

ClFH⁺

Chlorine fluoride, F-protonated

396

FClH⁺

Chlorine fluoride, Cl-protonated

397

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

398

CH₂Br

bromomethyl radical

399

CH₂F

fluoromethyl radical

²A

C_s

400

CH₂F⁺

fluoromethyl cation

401

CH₂Cl⁺

chloromethyl cation

402

CH₂Cl

chloromethyl radical

²A^'

C_s

403

CH₂Cl

chloromethyl radical

²B₁

C_2v

404

NH₂Cl

chloramine

¹A^'

C_s

405

CH₃F⁺

methyl fluoride cation

406

CH₃F

Methyl fluoride

¹A₁

C_3v

407

CH₃Cl

Methyl chloride

¹A₁

C_3v

408

CH₃Cl⁺

Methyl chloride cation

409

SiH₃F

monofluorosilane

¹A₁

C_3v

410

SiH₃Cl

chlorosilane

¹A₁

C₁

411

CH₃Br

methyl bromide

¹A₁

C_3v

412

GeH₃F

monofluorogermane

413

GeH₃Cl

monochlorogermane

414

SiH₃Br

bromosilane

¹A₁

C_3v

415

NH₃Cl⁺

protonated monochloroammonia

416

CH₃ClH⁺

methyl chloride, protonated

417

NH₄Cl

Ammonium chloride

418

LiNe⁺

Lithium Neon cation

419

Ar₂

Argon diatomic

¹S_g

D_∞h

420

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

421

C₃

carbon trimer

¹Σ_g

D_∞h

422

C₃

carbon trimer

¹A₁

C_2v

423

SiC₂

Silicon dicarbide

424

C₃H₄

cyclopropene

¹A₁

C_2v

425

CH₂CCH₂

allene

¹A₁

D_2d

426

CH₃CCH

propyne

¹A^'

C_3v

427

CH₂CHCH₃

Propene

¹A^'

C_s

428

C₃H₇

n-Propyl radical

²A^"

C₁

429

C₃H₇⁺

cyclopropane, protonated

430

CH₃CHCH₃

Isopropyl radical

²A

C₂

431

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

432

CH₃CHCH₃⁺

Isopropyl cation

433

C₃H₈

Propane

¹A₁

C_2v

434

Si₃H₈

trisilane

435

LiCN

lithium cyanide

¹Σ

C*V LiCN

436

KCN

Potassium cyanide

¹Σ

C_∞v

437

KCN

Potassium cyanide

¹Σ

C_∞v

438

KCN

Potassium cyanide

¹A^'

C_s

439

ZnCN

Zinc monocyanide

²Σ

C_∞v

440

ZnNC

Zinc isocyanide

²Σ

C_∞v

441

AlCN

Aluminum monocyanide

442

AlNC

Aluminum isocyanide

443

CNN

Diazocarbene

444

N₃

azide radical

²Π_g

D_∞h

445

N₃⁺

azide cation

³Σ_g

D_∞h

446

N₃⁺

azide cation

³Σ

C_∞v

447

HCNN

diazomethyl radical

448

HN₃

hydrogen azide

¹A^'

C_s

449

HN₃⁺

Hydrazoic acid cation

450

HNCNH

diiminomethane

¹A

C₂

451

HNNNH⁺

1,2-Triazadienium

452

NH₂NN⁺

hydrazoic acid, protonated

453

CH₃CN

Acetonitrile

¹A₁

C_3v

454

CH₃CN^-

acetonitrile anion

²E

C_3v

455

CH₃CN^-

acetonitrile anion

²A^'

C_s

456

CHNCH₂

2H-Azirine

457

CHNHCH

1H-Azirine

458

H₂CCNH

Ethenimine

459

H₂CNCH

methyleneaminomethylene

460

HCCNH₂

Ethynamine

461

HCNCH₂⁺

2H-Azirine cation

462

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

463

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

464

NH₂CNH⁺

cyanamide, cn protonated

465

NH₃CN⁺

cyanamide, amine protonated

466

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

467

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

468

CH₃CH₂NH₂

Ethylamine

469

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

470

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

471

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

472

Li₂O

dilithium oxide

¹Σ_g

D_∞h

473

Na₂O

disodium monoxide

¹Σ_g

Linear

474

Na₂O

disodium monoxide

¹A₁

C_2v

475

Na₂S

Sodium sulfide

476

Na₂S

Sodium sulfide

477

LiO₂

Lithium dioxide

478

NaO₂

Sodium superoxide

479

NCO

isocyanato radical

²Π

C_∞v

480

N₂O

Nitrous oxide

¹Σ

C_∞v

481

N₂O^-

Nitrous oxide anion

²A^'

C_s

482

OCS

Carbonyl sulfide

¹Σ

C_∞v

483

CS₂

Carbon disulfide

¹Σ_g

D_∞h

484

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

485

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

486

OCSe

Carbonyl selenide

¹Σ

C_∞v

487

SCSe

Carbon sulfide selenide

488

NO₂

Nitrogen dioxide

²A₁

C_2v

489

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

490

NSO

sulfinyl amidogen

491

SNO

Nitrogen oxide sulfide

492

O₃

Ozone

¹A₁

C_s

493

SO₂

Sulfur dioxide

¹A₁

C_2v

494

SSO

Disulfur monoxide

¹A^'

C_s

495

S₃

Sulfur trimer

¹A₁

C_2v

496

S₃

Sulfur trimer

497

SeO₂

Selenium dioxide

¹A₁

C_2v

498

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

499

HCCO

ketenyl radical

²Π

C_∞v

500

HCCO

ketenyl radical

²A^"

C_s

501

HCNO

fulminic acid

¹Σ

C_∞v

502

HNCS

Isothiocyanic acid

503

HNCS

Isothiocyanic acid

504

HSCN

thiocyanic acid

¹A^'

C_s

505

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

506

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

507

O₃H⁺

protonated ozone

¹A^'

C_s

508

O₃H⁺

protonated ozone

509

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

510

C₂H₂O

Oxirene

¹A₁

C_2v

511

CH₂CO

Ketene

¹A₁

C_2v

512

CH₂CS

Thioketene

513

Be(OH)₂

Beryllium hydroxide

514

Be(OH)₂

Beryllium hydroxide

515

Be(OH)₂

Beryllium hydroxide

516

NH₂NO

Nitrosamide

¹A

C₁

517

NH₂NO

Nitrosamide

518

H₂COO

Dioxymethyl radical

²A^'

C_s

519

H₂COO⁺

dioxymethyl cation

²A^'

C_s

520

HCOOH

Formic acid

¹A^'

C_s

521

HCOOH

Formic acid

522

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

523

BH₃CO

Borane carbonyl

¹A₁

C_3v

524

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

525

CH₂COH⁺

ketene, protonated

526

CH₂NOH

formaldoxime

¹A^'

C_s

527

CH₃NO

nitrosomethane

¹A^'

C_s

528

CHONH₂

formamide

¹A^'

Planar

529

CNOH₃

1,2-oxaziridine

¹A

C₁

530

CHSNH₂

thioformamide

531

NHCHSH

Methanimidothioic acid

532

C₂H₄O

Ethylene oxide

¹A₁

C_2v

533

C₂H₄O⁺

ethylene oxide cation

534

CH₃CHO

Acetaldehyde

¹A^'

C_s

535

CH₃CHO⁺

acetaldehyde cation

536

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

537

C₂H₄S

Thiirane

¹A₁

C_2v

538

CH₂CHSH

Ethenethiol

539

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

540

NH₂CHOH⁺

Formamide, O-protonated

541

CH₃SSH

Hydrogen methyl disulfide

542

HSCH₂SH

Methanedithiol

543

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

544

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

545

NH₂CH₂OH

aminomethanol

546

CH₃CH₂SH

ethanethiol

¹A^'

C_s

547

CH₃CH₂SH

ethanethiol

¹A

C₁

548

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

549

CH₃SCH₃⁺

dimethyl sulfide cation

550

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

551

CuF₂

Copper difluoride

²Π_g

D_∞h

552

CNF

iso cyanogen fluoride

¹Σ

C_∞v

553

BrCN

Cyanogen bromide

¹Σ

C_∞v

554

FBO

Boron monofluoride monoxide

555

BeBr₂

Beryllium bromide

556

CaBr₂

Calcium dibromide

557

BF₂

Boron difluoride radical

²A₁

C_2v

558

FNO

Nitrosyl fluoride

¹A^'

C_s

559

ClNO

Nitrosyl chloride

¹A^'

C_s

560

FNS

Thionitrosyl fluoride

¹A^'

C_s

561

FSN

Thiazyl fluoride

¹A^'

C_s

562

OPCl

Phosphorus oxychloride

563

INO

Nitrosyl iodide

¹A^'

C_s

564

CF₂

Difluoromethylene

¹A₁

D_∞h

565

CFCl

chlorofluoromethylene

¹A^'

C_s

566

SiF₂

Silicon difluoride

¹A₁

C_2v

567

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

568

GeCl₂

Germanium dichloride

¹A₁

C_2v

569

CBr₂

dibromomethylene

¹A₁

C_2v

570

CBr₂

dibromomethylene

³B₁

C_2v

571

FOO⁺

Fluorine dioxide cation

572

OClO

Chlorine dioxide

²B₁

D_∞h

573

OClO^-

Chlorine dioxide anion

¹A^'

C_s

574

ClSO

Sulfur chloride oxide

²A^"

C_s

575

BrOO

Bromine dioxide

576

OBrO

Bromine dioxide radical

²B₁

C_2v

577

PF₂

Phosphorus difluoride

578

PF₂⁺

Phosphorus difluoride cation

579

FClO

chlorosyl fluoride

¹A^'

C_s

580

ClOF

Chlorine hypofluorite

¹A^'

C_s

581

SF₂

sulfur difluoride

¹A₁

C_2v

582

SeF₂

Selenium difluoride

583

SeCl₂

Selenium Dichloride

584

SBr₂

Sulfur dibromide

585

SeBr₂

Selenium dibromide

586

Br₃^-

tribromide anion

587

SFCl

Sulfur chloride fluoride

588

HCCF

Fluoroacetylene

¹Σ

C_∞v

589

HCCBr

bromoacetylene

¹Σ

C_∞v

590

CHCl₂

dichloromethyl radical

²B₁

C_2v

591

CHCl₂

dichloromethyl radical

²A^'

C_s

592

CHF₂

difluoromethyl radical

²A

C_s

593

CHF₂⁺

difluoromethyl cation

594

CHFCl

Chlorofluoromethyl radical

595

CHFCl⁺

Chlorofluoromethyl cation

596

CHCl₂⁺

dichloromethyl cation

597

CHBr₂

dibromomethyl radical

598

NHF₂

difluoramine

599

NHCl₂

dichloroamine

600

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

601

SiH₂F₂

difluorosilane

602

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

603

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

604

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

605

CH₂Br₂

dibromomethane

¹A₁

C_2v

606

CH₂ClI

chloroiodomethane

607

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

608

CH₃MgBr

Methyl Magnesium Bromide

609

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

610

C₂H₃I

Vinyl iodide

611

CH₂FOH

fluoromethanol

612

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

613

CHClCH₃

1-chloroethyl radical

²A

C₁

614

C₂H₅Br

Ethyl bromide

¹A^'

C_s

615

C₄

Carbon tetramer

³Σ_g

D_∞h

616

C₄

Carbon tetramer

617

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

618

C₄H₄

Tetrahedrane

619

C₄H₆

1-Methylcyclopropene

¹A

C₁

620

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

621

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

622

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

623

C₂N₂

Cyanogen

¹Σ_g

D_∞h

624

As₄

Arsenic tetramer

¹A₁

T_d

625

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

626

H₂CNCN

cyanamide, methylene

627

HNCCNH

Ethenediimine

628

CH₃N₃

methyl azide

¹A^'

C_s

629

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

630

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

631

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

632

C₂H₅CN

ethyl cyanide

¹A^'

C_s

633

H₂NCHCHNH₂

diaminoethylene

634

H₂NCHCHNH₂

diaminoethylene

635

CH₇N₃

triaminomethane

636

C₄H₈

cyclobutane

¹A₁

D_2d

637

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

638

N(SiH₃)₃

trisilylamine

639

(CH₃)₃NH⁺

protonated trimethyl amine

640

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

641

Li₂O₂

dilithium dioxide

642

Na₂O₂

disodium dioxide

643

K₂O₂

dipotassium dioxide

644

C₃O

Tricarbon monoxide

¹Σ

C_∞v

645

ONNO

NO dimer

¹A_g

trans C2H

646

ONNO

NO dimer

¹A₁

cis C2V

647

ONNO

NO dimer

¹A

C₂

648

S₂N₂

Disulfur dinitride

¹A_G

D_2h

649

CS₃^--

Carbonotrithioate

650

NO₃^-

nitrate anion

¹A₁^'

D_3h

651

SO₃

Sulfur trioxide

¹A₁^'

D_3h

652

SO₃^--

Sulfate dianion

653

S₄

Sulfur tetramer

654

S₄

Sulfur tetramer

655

S₄

Sulfur tetramer

656

TeO₃

Tellurium trioxide

657

HNO₃

Nitric acid

¹A^'

C_s

658

NH₂NO₂

nitramide

¹A^'

C_s

659

C₃H₂O

Propadienal

660

C₃H₂O

Propadienal

661

C₂H₂O₂

Ethanedial

¹A_g

C_2h

662

C₂H₃NO

Nitrosoethylene

663

CH₃NCO

methylisocyante

664

HOCH₂CN

cyanomethanol

665

CH₃NO₂

Methane, nitro-

¹A^'

C_s

666

H₃AlO₃

Aluminum hydroxide

667

CH₂CHCHO

Acrolein

¹A^'

C_s

668

CH₂CHCHO

Acrolein

669

NH₂CONH₂

Urea

¹A₁

C_2v

670

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

671

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

672

CH₂C(OH)NH₂

1-amino vinyl alchohol

673

CH₃C(OH)=NH

Ethaninidic acid

674

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

675

HCONHCH₃

N-methylformamide

¹A^'

CS cis

676

HCONHCH₃

N-methylformamide

¹A^'

CS trans

677

CH₃CSNH₂

Ethanethioamide

678

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

679

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

680

C₃H₅OH

Cyclopropanol

¹A

C₁

681

C₃H₆O

Acetone enol

¹A^'

C_s

682

C₃H₆O

Oxetane

¹A₁

C_2v

683

C₃H₆O

Oxetane

¹A^'

C_s

684

CH₃CH₂CHO

Propanal

¹A^'

C_s

685

CH₃COCH₃

Acetone

³A^"

C_s

686

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

687

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

688

CH₃COHCH₃⁺

acetone, protonated

689

C₃H₇OH

1-Propanol

690

C₃H₇SH

1-Propanethiol

¹A^'

C_s

691

Li₂F₂

Lithium fluoride dimer

692

FNO₂

Nitryl fluoride

¹A₁

C_2v

693

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

694

ClONO

chlorine nitrite

¹A^'

CS cis

695

CF₂O

Carbonic difluoride

¹A₁

C_2v

696

CF₂O⁺

Carbonic difluoride cation

697

BF₃⁺

boron trifluoride cation

698

BClF₂

Chlorodifluoroborane

699

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

700

BCl₃⁺

Boron Trichloride cation

701

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

702

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

703

CF₂Cl

difluorochloromethyl radical

704

SiF₃

Silicon trifluoride radical

²A₁

C_3v

705

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

706

CFCl₂

dichlorofluoromethyl radical

707

CBr₃

tribromomethyl radical

708

ClO₂F

Chloryl fluoride

¹A^'

C_s

709

ClOOCl

Dichlorine dioxide

¹A

C₂

710

SSCl₂

Thiothionyl chloride

711

NF₃

Nitrogen trifluoride

¹A₁

C_3v

712

NCl₃

nitrogen trichloride

¹A₁

C_3v

713

AsCl₃

Arsenous trichloride

¹A₁

C_3v

714

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

715

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

716

ClF₃

Chlorine trifluoride

¹A₁

C_2v

717

HClO₃

Chloric Acid

¹A^'

C_s

718

HClO₃

Chloric Acid

¹A

C₁

719

CHF₃

Methane, trifluoro-

¹A₁

C_3v

720

SiHF₃

trifluorosilane

721

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

722

CHFClBr

fluorochlorobromomethane

¹A

C₁

723

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

724

CHBr₂F

dibromofluoromethane

725

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

726

AsF₃H⁺

Arsenic trifluoride, protonated

727

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

728

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

729

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

730

C₂H₂Br₂

1,1-dibromoethene

731

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

732

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

733

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

734

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

735

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

736

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

737

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

738

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

739

CH₂BrCH₂Cl

1-bromo-2-chloroethane

740

CH₂BrCH₂Cl

1-bromo-2-chloroethane

741

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

742

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

743

CH₂CHCH₂F

Allyl Fluoride

744

CH₂CHCH₂F

Allyl Fluoride

745

CH₃CHCHF

trans-1-Fluoro-1-propene

746

CH₂FCH₂OH

2-fluoroethanol

747

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

748

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

749

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

750

CH₂FCH₂CH₃

1-Fluoropropane

751

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

752

B₅H₉

pentaborane9

753

C₅H₄

pentatetraene

754

C₅H₆

Propellane

¹A₁

D_3h

755

C₅H₈

Bicyclo[1.1.1]pentane

756

CH₃CCCH₂CH₃

2-Pentyne

757

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

758

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

759

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

760

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

761

C₄H₅N

Pyrrole

¹A₁

C_2v

762

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

763

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

764

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

765

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

766

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

767

B₂O₃

diboron trioxide

768

B₂O₃

diboron trioxide

769

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

770

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

771

CHOOCHO

diformyl ether

772

C₃H₃NO

Isoxazole

¹A^'

C_s

773

C₃H₃NS

Thiazole

774

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

775

C₄H₄Se

selenophene

776

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

777

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

778

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

779

CH₂CHSCHCH₂

Divinyl sulfide

780

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

781

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

782

C₄H₈O

Furan, tetrahydro-

¹A

C₂

783

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

784

C₄H₁₀O

Methyl propyl ether

¹A

C₁

785

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

786

C₄H₉SH

1-Butanethiol

787

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

788

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

789

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

790

GeF₄

Germanium tetrafluoride

¹A₁

T_d

791

CBrCl₂F

bromodichlorofluoromethane

792

CBr₂ClF

dibromochlorofluoromethane

793

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

794

CFBr₃

fluorotribromomethane

¹A₁

C_3v

795

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

796

CF₂I₂

difluorodiiodomethane

797

CBr₄

Carbon tetrabromide

¹A₁

T_d

798

SiBr₄

Silicon tetrabromide

¹A₁

T_d

799

GeBr₄

Germanium tetrabromide

800

SiI₄

silicon tetraiodide

801

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

802

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

803

SeF₄

Selenium tetrafluoride

804

SCl₄

Sulfur tetrachloride

805

CH₂ClCCCl

1,3-dichloropropyne

806

CHClCCHCl

1,3-dichloroallene

807

CHCl₂CCH

3,3-dichloropropyne

808

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

809

CHCl₂CHO

dichloroacetaldehyde

810

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

811

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

812

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

813

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

814

CH₂FCH₂CH₂F

1,3-difluoropropane

815

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

816

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

817

C₂H₂N₂O

Furazan

818

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

819

C₆H₆

Prismane

820

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

821

C₆H₆

Benzene

¹A_1g

D_6h

822

C₆H₆

Benzvalene

¹A₁

C_2v

823

C₆H₆

Dewar Benzene

824

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

825

C₆H₆⁺

Benzene cation

826

C₆H₆⁺

Benzene cation

²B_1g

D_2h

827

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

828

C₆H₁₀

3-Hexyne

¹A₁

C_2v

829

C₆H₁₀

3-Hexyne

¹A

C₂

830

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

831

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

832

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

833

Li₂CO₃

Lithium Carbonate

¹A₁

C_2v

834

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

835

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

836

C₃H₂O₃

vinylene carbonate

837

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

838

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

839

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

840

C₅H₆O

2H-Pyran

841

C₅H₆O

Pentadienal

842

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

843

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

844

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

845

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

846

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

847

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

848

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

849

C₄F₂

difluorobutadiyne

850

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

851

C₂ClF₃

Ethene, chlorotrifluoro-

852

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

853

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

¹A_G

C_2h

854

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

¹A₁

C_2v

855

C₂Br₄

tetrabromoethene

856

SiF₅^-

silicon pentafluoride anion

857

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

858

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

859

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

860

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

¹A_G

C_i

861

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

¹A

C₂

862

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

863

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

864

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

865

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

866

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

867

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

868

C₄H₈O₂

Butanoic acid

¹A

C₁

869

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

870

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

871

C₇H₈

Quadricyclane

872

CH(CN)₃

tricyanomethane

873

HN=C=C(CN)₂

Dicyanoketenimine

874

C₅H₄O₂

furfural

¹A^'

OCCO cis

875

C₅H₄O₂

furfural

¹A^'

OCCO trans

876

C₇H₁₀

Norbornene

877

C₆H₁₂O

Oxepane

878

F₂CCCF₂

tetrafluoroallene

879

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

880

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

881

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

882

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

883

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

884

C₈H₁₆

cyclooctane

885

S₄N₄

Tetrasulfur tetranitride

886

C₆H₅CHO

benzaldehyde

¹A^'

C_s

887

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

888

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

889

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

890

C₆H₄Cl₂

1,4-dichlorobenzene

891

C₆H₅NO

nitrosobenzene

¹A^'

C_s

892

C₉H₂₀

Nonane

¹A₁

C_2v

893

C₃F₆

hexafluoropropene

894

C₈H₁₈O

1-Octanol

895

C₁₀H₈

naphthalene

¹A_g

D_2h

896

C₁₀H₁₀

bullvalene

897

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

898

C₁₂H₈

biphenylene

¹A_g

D_2h

899

C₁₂H₁₀

biphenyl

¹A

D₂

900

S₂F₁₀

disulphur decafluoride

901

C₁₃H₁₀

Fluorene

902

C₁₄H₁₄

Bibenzyl

¹A

C₂

903

C₆H₅COC₆H₅

benzophenone

¹A

C₂

904

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li	Lithium atom	li
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH	Lithium Hydride	lih
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH	beryllium monohydride	beh
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	TiH	Titanium monohydride	tih
46	ZnH	Zinc monohydride	znh
47	BeH₂	beryllium dihydride	beh2
48	CaH₂	Calcium Hydride	cah2
49	ZnH₂	Zinc hydride	znh2
50	B	Boron atom	b
51	B^-	Boron atom anion	b-
52	B⁺	Boron atom cation	b+
53	Sc	Scandium atom	sc
54	Sc⁺	Scandium cation	sc+
55	BH^-	boron monohydride anion	bh-
56	BH⁺	boron monohydride cation	bh+
57	AlH	aluminum monohydride	alh
58	AlH^-	aluminum monohydride anion	alh-
59	AlH⁺	aluminum monohydride cation	alh+
60	ScH	Scandium monohydride	sch
61	BH₂	boron dihydride	bh2
62	BH₂^-	boron dihydride anion	bh2-
63	BH₂⁺	Boron dihydride cation	bh2+
64	AlH₂	aluminum dihydride	alh2
65	AlH₂^-	aluminum dihydride anion	alh2-
66	AlH₂⁺	aluminum dihydride cation	alh2+
67	BH₃	boron trihydride	bh3
68	BH₃^-	boron trihydride anion	bh3-
69	AlH₃⁺	aluminum trihydride cation	alh3+
70	GaH₃	Gallium trihydride	gah3
71	AlH₄^-	Aluminum tetrahydride anion	alh4-
72	C^-	Carbon atom anion	c-
73	C⁺	Carbon atom cation	c+
74	Si	Silicon atom	si
75	Si⁺	Silicon atom cation	si+
76	Ti	Titanium atom	ti
77	Ti^-	Titanium atom anion	ti-
78	Ti⁺	Titanium atom cation	ti+
79	CH^-	methylidyne anion	ch-
80	CH⁺	Methylidyne cation	ch+
81	SiH^-	silicon monohydride anion	sih-
82	SiH₂	silicon dihydride	sih2
83	SiH₂^-	silicon dihydride anion	sih2-
84	SiH₂⁺	silicon dihydride cation	sih2+
85	GeH₂^-	germylene anion	geh2-
86	CH₃^-	methyl anion	ch3-
87	CH₃⁺	methyl cation	ch3+
88	SiH₃^-	Silyl anion	sih3-
89	CD₄	methane-d4	cd4
90	CH₂D₂	methane-d2	ch2d2
91	CH₃D	methane-d	ch3d
92	CH₄⁺	Methane cation	ch4+
93	CHD₃	methane-d3	chd3
94	N^-	Nitrogen atom anion	n-
95	N⁺	Nitrogen atom cation	n+
96	P^-	Phosphorus atom anion	p-
97	P⁺	Phosphorus atom cation	p+
98	V	Vanadium atom	v
99	NH	Imidogen	nh
100	NH^-	Imidogen anion	nh-
101	NH⁺	imidogen cation	nh+
102	PH^-	phosphorus monohydride anion	ph-
103	PH⁺	phosphorus monohydride cation	ph+
104	AsH⁺	Arsenic monohydride cation	ash+
105	ND₂	Amidogen-d2	nd2
106	NH₂^-	amino anion	nh2-
107	PH₂	Phosphino radical	ph2
108	PH₂^-	Phosphino anion	ph2-
109	PH₂⁺	Phosphino cation	ph2+
110	AsH₂	Arsenic dihydride	ash2
111	AsH₂⁺	Arsenic dihydride cation	ash2+
112	ND₃	Ammonia-d3	nd3
113	NH₃⁺	ammonia cation	nh3+
114	O^-	Oxygen atom anion	o-
115	O⁺	Oxygen atom cation	o+
116	Cr	Chromium atom	cr
117	DO	Hydroxyl-d	od
118	DS	Mercapto-d	ds
119	HS	Mercapto radical	hs
120	D₂O	Deuterium oxide	d2o
121	D₂S	Hydrogen sulfide-d2	d2s
122	H₂S^-	Hydrogen sulfide anion	h2s-
123	Mn	Manganese atom	mn
124	I	Iodine atom	iodine
125	DF	Hydrofluoric acid-d	df
126	DCl	Hydrochloric acid-d	dcl
127	HI	Hydrogen iodide	hi
128	HI⁺	Hydrogen iodide cation	hi+
129	H₂F⁺	dihydrogen fluoride cation	h2f+
130	H₂I⁺	Iodonium	h2i+
131	Ne^-	Neon atom anion	ne-
132	Ne⁺	Neon atom cation	ne+
133	Ar	Argon atom	ar
134	Ar^-	Argon atom anion	ar-
135	Ar⁺	Argon atom cation	ar+
136	Fe	Iron atom	fe
137	NeH	neon hydrogen	neh
138	NeH⁺	neon hydrogen cation	neh+
139	Co	Cobalt atom	cobalt
140	Li₂	Lithium diatomic	li2
141	Li₂^-	lithium diatomic anion	li2-
142	Li₂⁺	lithium diatomic cation	li2+
143	NaLi^-	lithium sodium anion	lina-
144	NaLi⁺	lithium sodium cation	lina+
145	LiK	Lithium Potassium	lik
146	NaK	Sodium Potassium	nak
147	K₂	Potassium diatomic	k2
148	Cu₂	Copper diatomic	cu2
149	LiBe	Lithium Beryllium	libe
150	LiMg	Lithium magnesium	limg
151	NaBe	Sodium Beryllium	nabe
152	NaMg	Sodium Magnesium	namg
153	Be₂	Beryllium diatomic	be2
154	Be₂^-	Beryllium diatomic anion	be2-
155	Be₂⁺	Beryllium diatomic cation	be2+
156	Mg₂	Magnesium diatomic	mg2
157	Mg₂^-	magnesium diatomic anion	mg2-
158	Mg₂⁺	magnesium diatomic cation	mg2+
159	Ca₂	Calcium diatomic	ca2
160	LiB	Lithium boride	lib
161	BeB	Beryllium monoboride	beb
162	B₂	Boron diatomic	b2
163	B₂^-	Boron diatomic anion	b2-
164	Al₂	Aluminum diatomic	al2
165	Al₂^-	aluminum diatomic anion	al2-
166	Al₂⁺	aluminum diatomic cation	al2+
167	Ga₂	Gallium diatomic	ga2
168	LiBH₄	Lithium borohydride	libh4
169	Al₂H₆	dialane	al2h6
170	Ga₂H₆	digallane	ga2h6
171	LiC	Lithium Carbide	lic
172	BeC	Beryllium Carbide	bec
173	BC	boron monocarbide	bc
174	BC^-	boron monocarbide anion	bc-
175	BC⁺	boron monocarbide cation	bc+
176	AlC	Aluminum carbide	alc
177	C₂	Carbon diatomic	c2
178	C₂^-	carbon diatomic anion	c2-
179	C₂⁺	carbon diatomic cation	c2+
180	SiC	silicon monocarbide	sic
181	SiC^-	silicon monocarbide anion	sic-
182	SiC⁺	silicon monocarbide cation	sic+
183	Si₂	Silicon diatomic	si2
184	Si₂^-	silcon diatomic anion	si2-
185	Si₂⁺	silcon diatomic cation	si2+
186	Ge₂	Germanium diatomic	ge2
187	C₂H⁺	Ethynyl cation	c2h+
188	ZnCH₂	Zinc methylene	znch2
189	CCH₂	vinylidene	vinylidene
190	CuCH₃	monomethyl copper	cuch3
191	ZnCH₃	Zinc monomethyl	znch3
192	C₂H₄^-	Ethylene anion	c2h4-
193	CH₃CH	methylmethylene	ch3ch
194	CH₂SiH₂	silaethylene	ch2sih2
195	C₂H₅^-	Ethyl anion	c2h5-
196	C₂H₅⁺	Ethyl cation	c2h5+
197	CH₃SiH₃	methyl silane	ch3sih3
198	GeH₃CH₃	methyl germane	geh3ch3
199	C₂H₇⁺	Ethane, protonated	c2h7+
200	LiN⁺	Lithium Nitride cation	lin+
201	BeN	Beryllium mononitride	ben
202	BeN^-	Beryllium mononitride anion	ben-
203	BeN⁺	Beryllium mononitride cation	ben+
204	BN^-	boron nitride anion	bn-
205	AlN^-	aluminum mononitride anion	aln-
206	AlN⁺	aluminum mononitride cation	aln+
207	AlP	Aluminum monophosphide	alp
208	GaN	Gallium mononitride	gan
209	BN	boron nitride	bn
210	BN⁺	boron nitride cation	bn+
211	AlN	Aluminum nitride	aln
212	CN^-	cyanide anion	cn-
213	CN⁺	Cyano cation	cn+
214	CP	Carbon monophosphide	cp
215	CP^-	carbon monophosphide anion	cp-
216	CP⁺	carbon monophosphide cation	cp+
217	SiN	Silicon nitride	sin
218	SiN^-	silicon mononitride anion	sin-
219	SiN⁺	silicon mononitride cation	sin+
220	SiP^-	Silicon monophosphide anion	sip-
221	SiP⁺	Silicon monophosphide cation	sip+
222	TiN	Titanium mononitride	tin
223	N₂⁺	diatomic nitrogen cation	n2+
224	PN^-	phosphorus nitride anion	pn-
225	PN⁺	phosphorus nitride cation	pn+
226	P₂	Phosphorus diatomic	p2
227	P₂^-	phosphorus diatomic anion	p2-
228	P₂⁺	phosphorus diatomic cation	p2+
229	AsN	Arsenic mononitride	asn
230	AsP	Arsenic monophosphide	asp
231	SbN	Antimony nitride	sbn
232	As₂	Arsenic diatomic	as2
233	HNB	hydrogen nitrogen boron	hnb
234	HNC	hydrogen isocyanide	hnc
235	HCN^-	Hydrogen cyanide anion	hcn-
236	HCP	Phosphaethyne	hcp
237	NNH	Dinitrogen monohydride	nnh
238	HPO	Hydrogen phosphorus oxide	hpo
239	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
240	CNH₂	Aminomethylidyne radical	cnh2
241	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
242	H₂CN	Dihydrogen cyanide radical	h2cn
243	H₂CN⁺	hydrocyanonium cation	h2cn+
244	HCNH	methyleneazane	hcnh
245	HCNH⁺	N-protonated HCN	hcnh+
246	N₂H₂	(E)-diazene	n2h2
247	N₂H₂	(Z)-Diazene	n2h2z
248	CH₂PH	Phosphaethene	ch3p
249	N₂H₄⁺	hydrazine cation	n2h4+
250	P₂H₄	Diphosphine	p2h4
251	CH₃NH₂⁺	methyl amine cation	ch3nh2+
252	CH₃PH₂	Methyl phosphine	ch3ph2
253	CH₃NH₃⁺	protonated methylamine	ch3nh3+
254	NH₃NH₃	Ammonia Dimer	nh3nh3
255	LiO	lithium oxide	lio
256	LiO^-	lithium oxide anion	lio-
257	LiO⁺	lithium oxide cation	lio+
258	LiS	Lithium monosulfide	lis
259	LiS⁺	Lithium sulfide cation	lis+
260	NaO	sodium monoxide	nao
261	NaO^-	sodium oxide anion	nao-
262	NaO⁺	sodium oxide cation	nao+
263	KO	Potassium monoxide	ko
264	KO⁺	Potassium monoxide cation	ko+
265	NaS	Sodium sulfide	nas
266	CuO	Copper Monoxide	cuo
267	BeO	beryllium oxide	beo
268	BeO^-	Beryllium monoxide anion	beo-
269	BeO⁺	Beryllium monoxide cation	beo+
270	BeS	beryllium sulfide	bes
271	MgO	magnesium oxide	mgo
272	MgO^-	magnesium oxide anion	mgo-
273	MgO⁺	magnesium oxide cation	mgo+
274	MgS	magnesium sulfide	mgs
275	MgS^-	magnesium sulfide anion	mgs-
276	ZnO	zinc monoxide	zno
277	ZnS	Zinc sulfide	zns
278	BeS^-	Beryllium monosulfide anion	bes-
279	BeS⁺	Beryllium monosulfide cation	bes+
280	BO^-	boron monoxide anion	bo-
281	AlO	Aluminum monoxide	alo
282	AlO^-	Aluminum monoxide anion	alo-
283	AlO⁺	aluminum monoxide cation	alo+
284	BS	boron sulfide	bs
285	BS^-	boron monosulfide anion	bs-
286	BS⁺	boron monosulfide cation	bs+
287	AlS	Aluminum sulfide	als
288	AlS^-	aluminum monosulfide anion	als-
289	AlS⁺	aluminum monosulfide cation	als+
290	ScO	Scandium monoxide	sco
291	BO⁺	boron monoxide cation	bo+
292	CS	carbon monosulfide	cs
293	CS^-	carbon monosulfide anion	cs-
294	CS⁺	carbon monosulfide cation	cs+
295	SiO^-	silicon monoxide anion	sio-
296	SiO⁺	silicon monoxide cation	sio+
297	SiS^-	silicon monosulfide anion	sis-
298	SiS⁺	silicon monosulfide cation	sis+
299	TiO	Titanium monoxide	tio
300	CSe^-	Carbon monoselenide anion	cse-
301	CSe⁺	Carbon monoselenide cation	cse+
302	NS^-	nitrogen sulfide anion	ns-
303	NS⁺	nitrogen sulfide cation	ns+
304	PO^-	phosphorus monoxide anion	po-
305	PO⁺	phosphorus monoxide cation	po+
306	PS^-	phosphorus monosulfide anion	ps-
307	PS⁺	phosphorus monosulfide cation	ps+
308	VO	Vanadium monoxide	vo
309	AsO	Arsenic monoxide	aso
310	O₂⁺	diatomic oxygen cation	o2+
311	SO^-	sulfur monoxide anion	so-
312	S₂^-	sulfur diatomic anion	s2-
313	S₂⁺	sulfur diatomic cation	s2+
314	SeO^-	selenium monoxide anion	seo-
315	SeO⁺	selenium monoxide cation	seo+
316	SeS	Selenium monosulfide	ses
317	SeS^-	selenium monosulfide anion	ses-
318	SeS⁺	selenium monosulfide cation	ses+
319	Se₂^-	selenium diatomic anion	se2-
320	Se₂⁺	selenium diatomic cation	se2+
321	NaOH	sodium hydroxide	naoh
322	MgOH	magnesium hydroxide	mgoh
323	CaOH	Calcium monohydroxide	caoh
324	HCS	Thioformyl radical	hcs
325	HCS^-	Thioformyl anion	hcs-
326	HCS⁺	Thioformyl cation	hcs+
327	HNO^-	Nitrosyl hydride anion	hno-
328	HNS	Sulfur imide	hns
329	HNS^-	Sulfur imide anion	hns-
330	HO₂	Hydroperoxy radical	ho2
331	HO₂^-	Hydroperoxy anion	ho2-
332	HS₂	Thiosulfeno radical	hs2
333	HOCH	hydroxycarbene	hoch
334	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
335	CH₂OH	Hydroxymethyl radical	ch2oh
336	CH₃O	Methoxy radical	ch3o
337	CH₃S	thiomethoxy	ch3s
338	NH₃O	Ammonia Oxide	nh3o
339	H₂POH	Phosphinous acid	h2poh
340	H₃PO	Phosphine oxide	h3po
341	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
342	CH₃OH^-	Methyl alcohol anion	ch3oh-
343	CH₃SeH	Methane selenol	ch3seh
344	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
345	H₂ONH₃	Water Ammonia Dimer	h2onh3
346	LiCl^-	lithium chloride anion	licl-
347	NaF	sodium fluoride	naf
348	NaF^-	sodium fluoride anion	naf-
349	KF	Potassium Fluoride	kf
350	NaCl	Sodium Chloride	nacl
351	NaCl^-	sodium chloride anion	nacl-
352	NaCl⁺	sodium chloride cation	nacl+
353	KCl	Potassium Chloride	kcl
354	CuF	Copper monofluoride	cuf
355	LiBr^-	lithium bromide anion	libr-
356	LiBr⁺	lithium bromide cation	libr+
357	CuCl	Copper monochloride	cucl
358	NaBr	Sodium Bromide	nabr
359	NaBr^-	sodium bromide anion	nabr-
360	NaBr⁺	sodium bromide cation	nabr+
361	KBr	Potassium Bromide	kbr
362	KI	Potassium Iodide	ki
363	LiF^-	lithium fluoride anion	lif-
364	BeF	Beryllium monofluoride	bef
365	BeF^-	Beryllium monofluoride anion	bef-
366	BeF⁺	Beryllium monofluoride cation	bef+
367	BeCl	beryllium monochloride	becl
368	MgF	Magnesium monofluoride	mgf
369	MgF^-	magnesium fluoride anion	mgf-
370	MgF⁺	magnesium fluoride cation	mgf+
371	CaF	Calcium monofluoride	caf
372	MgCl	magnesium monochloride	mgcl
373	MgCl^-	magnesium monochloride anion	mgcl-
374	MgCl⁺	magnesium monochloride cation	mgcl+
375	CaCl	calcium monochloride	cacl
376	ZnF^-	Zinc monofluoride anion	znf-
377	ZnF⁺	Zinc monofluoride cation	znf+
378	ZnCl	Zinc monochloride	zncl
379	BeCl^-	beryllium monochloride anion	becl-
380	BeCl⁺	beryllium monochloride cation	becl+
381	BF^-	Boron monofluoride anion	bf-
382	BF⁺	Boron monofluoride cation	bf+
383	AlF^-	Aluminum monofluoride anion	alf-
384	AlF⁺	Aluminum monofluoride cation	alf+
385	BCl	boron monochloride	bcl
386	BCl^-	boron monochloride anion	bcl-
387	BCl⁺	boron monochloride cation	bcl+
388	AlCl	Aluminum monochloride	alcl
389	AlCl^-	aluminum monochloride anion	alcl-
390	AlCl⁺	aluminum monochloride cation	alcl+
391	ScF	Scandium monofluoride	scf
392	BBr	Boron monobromide	bbr
393	CF^-	carbon monofluoride anion	cf-
394	CF⁺	carbon monofluoride cation	cf+
395	CCl	carbon monochloride	ccl
396	CCl^-	carbon monochloride anion	ccl-
397	CCl⁺	carbon monochloride cation	ccl+
398	SiF^-	silicon monofluoride anion	sif-
399	SiCl^-	silicon monochloride anion	sicl-
400	SiCl⁺	silicon monochloride cation	sicl+
401	NF	nitrogen fluoride	nf
402	NF^-	nitrogen monofluorine anion	nf-
403	NF⁺	nitrogen monofluoirde cation	nf+
404	NCl^-	nitrogen monochloride anion	ncl-
405	NCl⁺	nitrogen monochloride cation	ncl+
406	PF	phosphorus monofluoride	pf
407	PF^-	phosphorus monofluoride anion	pf-
408	PF⁺	phosphorus monofluoride cation	pf+
409	PCl	phosphorus chloride	pcl
410	PCl^-	phosphorus monochloride anion	pcl-
411	PCl⁺	phosphorus monochloride cation	pcl+
412	AsF	Arsenic monofluoride	asf
413	NBr	nitrogen monobromide	nbr
414	SbF	Antimony monofluoride	sbf
415	SbCl	Antimony monochloride	sbcl
416	FO^-	flourine oxide anion	fo-
417	FO⁺	fluorine monoxide cation	fo+
418	ClO^-	chlorine monoxide anion	clo-
419	SF^-	sulfur monofluoride anion	sf-
420	SCl^-	sulfur monochloride anion	scl-
421	BrO^-	Bromine monoxide anion	bro-
422	SeF	Selenium monofluoride	sef
423	ClF^-	clorine monofluoride anion	clf-
424	Cl₂	Chlorine diatomic	cl2
425	Cl₂^-	chlorine diatomic anion	cl2-
426	BrF^-	bromine fluoride anion	brf-
427	BrF⁺	bromine fluoride cation	brf+
428	BrCl^-	bromine chloride anion	brcl-
429	BrCl⁺	bromine chloride cation	brcl+
430	IF	Iodine monofluoride	if
431	ICl	Iodine monochloride	icl
432	IBr	Iodine monobromide	ibr
433	I₂	Iodine diatomic	i2
434	I₂⁺	Iodine diatomic cation	i2+
435	HCCl	Chloromethylene	hccl
436	CHBr	bromomethylene	chbr
437	DOCl	Hypochlorous acid-d	docl
438	HOBr	Hypobromous acid	hobr
439	HOBr⁺	Hypobromous acid cation	hobr+
440	FHF	Hydrogen difluoride	fhf
441	FHF^-	Hydrogen difluoride anion	fhf-
442	NH₂F	monofluoroamine	nh2f
443	H₂F₂	Hydrogen fluoride dimer	h2f2
444	CD₃F	methylfluoride-d3	cd3f
445	CD₃Cl	methyl chloride d3	cd3cl
446	CH₃I	methyl iodide	ch3i
447	Ne₂	Neon diatomic	ne2
448	Ne₂⁺	Neon diatomic cation	ne2+
449	Li₃	Lithium trimer	li3
450	Li₃⁺	Lithium trimer cation	li3+
451	C₃⁺	carbon trimer cation	c3+
452	C₃H₃	cyclopropenyl radical	cpr
453	C₃H₃	Propargyl radical	propargyl
454	C₃H₃^-	Propargyl anion	c3h3-
455	C₃H₃⁺	cyclopropenyl cation	cpr+
456	C₃H₃⁺	Propargyl cation	c3h3+
457	C₃H₅	Allyl radical	allyl
458	C₃H₅⁺	Allyl cation	allyl+
459	CH₃CHCH	1-propenyl radical	ch3chch
460	Zn(CH₃)₂	dimethyl zinc	dmz
461	SiH₂(CH₃)₂	dimethylsilane	dms
462	NaCN	Sodium Cyanide	nacn
463	CuCN	Copper cyanide	cucn
464	CN₂	3H-Diazirin-3-ylidene	cn2
465	NCN	Cyanoimidogen	ncn
466	N₃^-	azide anion	n3-
467	HCCN	cyanomethylene	hccn
468	CH₂N₂	diazirine	ch2n2
469	CH₂NN	diazomethane	ch2nn
470	NH₂CN	cyanamide	cyanamide
471	CH₃CN⁺	Acetonitrile cation	ch3cn+
472	CH₃NC	methyl isocyanide	ch3nc
473	CH₂CHNH	vinylazine	ch2chnh
474	CH₃CHN	methylmethaniminyl radical	ch3chn
475	NHCHNH₂	aminomethanimine	cn2h4
476	C₂H₅N	Aziridine	c2h5n
477	CH₂CHNH₂	aminoethene	aminoethene
478	CH₂NCH₃	N-methylmethanimine	nmm
479	CH₃CHNH	ethanimine	ethanimine
480	NH₂BHNH₂	diaminoborane	nh2bhnh2
481	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
482	CH₃NHCH₃	Dimethylamine	ch3nhch3
483	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
484	Li₂O⁺	dilithium oxide cation	li2o+
485	Li₂S	dilithium sulfide	li2s
486	CCO	Dicarbon monoxide	cco
487	CNO^-	fulminate	cno-
488	NCO^-	cyanate	nco-
489	SCN	thiocyanato radical	scn
490	SCN^-	thiocyanide anion	scn-
491	BO₂	Boron dioxide	bo2
492	BO₂^-	Boron dioxide anion	bo2-
493	BO₂⁺	Boron dioxide cation	bo2+
494	N₂O⁺	Nitrous oxide cation	n2o+
495	NNS	Nitrogen sulfide	nns
496	PPO	Phosphorus oxide phosphide	ppo
497	CO₂^-	Carbon dioxide anion	co2-
498	CO₂⁺	Carbon dioxide cation	co2+
499	OCS⁺	Carbonyl sulfide cation	cos+
500	SiO₂	silicon dioxide	sio2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Vanadium atom

Imidogen

100

NH^-

Imidogen anion

nh-

101

NH⁺

imidogen cation

nh+

102

PH^-

phosphorus monohydride anion

ph-

103

PH⁺

phosphorus monohydride cation

ph+

104

AsH⁺

Arsenic monohydride cation

ash+

105

ND₂

Amidogen-d2

nd2

106

NH₂^-

amino anion

nh2-

107

PH₂

Phosphino radical

ph2

108

PH₂^-

Phosphino anion

ph2-

109

PH₂⁺

Phosphino cation

ph2+

110

AsH₂

Arsenic dihydride

ash2

111

AsH₂⁺

Arsenic dihydride cation

ash2+

112

ND₃

Ammonia-d3

nd3

113

NH₃⁺

ammonia cation

nh3+

114

O^-

Oxygen atom anion

115

O⁺

Oxygen atom cation

116

Chromium atom

117

Hydroxyl-d

118

Mercapto-d

119

Mercapto radical

120

D₂O

Deuterium oxide

d2o

121

D₂S

Hydrogen sulfide-d2

d2s

122

H₂S^-

Hydrogen sulfide anion

h2s-

123

Manganese atom

124

Iodine atom

iodine

125

Hydrofluoric acid-d

126

DCl

Hydrochloric acid-d

dcl

127

Hydrogen iodide

128

HI⁺

Hydrogen iodide cation

hi+

129

H₂F⁺

dihydrogen fluoride cation

h2f+

130

H₂I⁺

Iodonium

h2i+

131

Ne^-

Neon atom anion

ne-

132

Ne⁺

Neon atom cation

ne+

133

Argon atom

134

Ar^-

Argon atom anion

ar-

135

Ar⁺

Argon atom cation

ar+

136

Iron atom

137

NeH

neon hydrogen

neh

138

NeH⁺

neon hydrogen cation

neh+

139

Cobalt atom

cobalt

140

Li₂

Lithium diatomic

li2

141

Li₂^-

lithium diatomic anion

li2-

142

Li₂⁺

lithium diatomic cation

li2+

143

NaLi^-

lithium sodium anion

lina-

144

NaLi⁺

lithium sodium cation

lina+

145

LiK

Lithium Potassium

lik

146

NaK

Sodium Potassium

nak

147

K₂

Potassium diatomic

148

Cu₂

Copper diatomic

cu2

149

LiBe

Lithium Beryllium

libe

150

LiMg

Lithium magnesium

limg

151

NaBe

Sodium Beryllium

nabe

152

NaMg

Sodium Magnesium

namg

153

Be₂

Beryllium diatomic

be2

154

Be₂^-

Beryllium diatomic anion

be2-

155

Be₂⁺

Beryllium diatomic cation

be2+

156

Mg₂

Magnesium diatomic

mg2

157

Mg₂^-

magnesium diatomic anion

mg2-

158

Mg₂⁺

magnesium diatomic cation

mg2+

159

Ca₂

Calcium diatomic

ca2

160

LiB

Lithium boride

lib

161

BeB

Beryllium monoboride

beb

162

B₂

Boron diatomic

163

B₂^-

Boron diatomic anion

b2-

164

Al₂

Aluminum diatomic

al2

165

Al₂^-

aluminum diatomic anion

al2-

166

Al₂⁺

aluminum diatomic cation

al2+

167

Ga₂

Gallium diatomic

ga2

168

LiBH₄

Lithium borohydride

libh4

169

Al₂H₆

dialane

al2h6

170

Ga₂H₆

digallane

ga2h6

171

LiC

Lithium Carbide

lic

172

BeC

Beryllium Carbide

bec

173

boron monocarbide

174

BC^-

boron monocarbide anion

bc-

175

BC⁺

boron monocarbide cation

bc+

176

AlC

Aluminum carbide

alc

177

C₂

Carbon diatomic

178

C₂^-

carbon diatomic anion

c2-

179

C₂⁺

carbon diatomic cation

c2+

180

SiC

silicon monocarbide

sic

181

SiC^-

silicon monocarbide anion

sic-

182

SiC⁺

silicon monocarbide cation

sic+

183

Si₂

Silicon diatomic

si2

184

Si₂^-

silcon diatomic anion

si2-

185

Si₂⁺

silcon diatomic cation

si2+

186

Ge₂

Germanium diatomic

ge2

187

C₂H⁺

Ethynyl cation

c2h+

188

ZnCH₂

Zinc methylene

znch2

189

CCH₂

vinylidene

190

CuCH₃

monomethyl copper

cuch3

191

ZnCH₃

Zinc monomethyl

znch3

192

C₂H₄^-

Ethylene anion

c2h4-

193

CH₃CH

methylmethylene

ch3ch

194

CH₂SiH₂

silaethylene

ch2sih2

195

C₂H₅^-

Ethyl anion

c2h5-

196

C₂H₅⁺

Ethyl cation

c2h5+

197

CH₃SiH₃

methyl silane

ch3sih3

198

GeH₃CH₃

methyl germane

geh3ch3

199

C₂H₇⁺

Ethane, protonated

c2h7+

200

LiN⁺

Lithium Nitride cation

lin+

201

BeN

Beryllium mononitride

ben

202

BeN^-

Beryllium mononitride anion

ben-

203

BeN⁺

Beryllium mononitride cation

ben+

204

BN^-

boron nitride anion

bn-

205

AlN^-

aluminum mononitride anion

aln-

206

AlN⁺

aluminum mononitride cation

aln+

207

AlP

Aluminum monophosphide

alp

208

GaN

Gallium mononitride

gan

209

boron nitride

210

BN⁺

boron nitride cation

bn+

211

AlN

Aluminum nitride

aln

212

CN^-

cyanide anion

cn-

213

CN⁺

Cyano cation

cn+

214

Carbon monophosphide

215

CP^-

carbon monophosphide anion

cp-

216

CP⁺

carbon monophosphide cation

cp+

217

SiN

Silicon nitride

sin

218

SiN^-

silicon mononitride anion

sin-

219

SiN⁺

silicon mononitride cation

sin+

220

SiP^-

Silicon monophosphide anion

sip-

221

SiP⁺

Silicon monophosphide cation

sip+

222

TiN

Titanium mononitride

tin

223

N₂⁺

diatomic nitrogen cation

n2+

224

PN^-

phosphorus nitride anion

pn-

225

PN⁺

phosphorus nitride cation

pn+

226

P₂

Phosphorus diatomic

227

P₂^-

phosphorus diatomic anion

p2-

228

P₂⁺

phosphorus diatomic cation

p2+

229

AsN

Arsenic mononitride

asn

230

AsP

Arsenic monophosphide

asp

231

SbN

Antimony nitride

sbn

232

As₂

Arsenic diatomic

as2

233

HNB

hydrogen nitrogen boron

hnb

234

HNC

hydrogen isocyanide

hnc

235

HCN^-

Hydrogen cyanide anion

hcn-

236

HCP

Phosphaethyne

hcp

237

NNH

Dinitrogen monohydride

nnh

238

HPO

Hydrogen phosphorus oxide

hpo

239

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

240

CNH₂

Aminomethylidyne radical

cnh2

241

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

242

H₂CN

Dihydrogen cyanide radical

h2cn

243

H₂CN⁺

hydrocyanonium cation

h2cn+

244

HCNH

methyleneazane

hcnh

245

HCNH⁺

N-protonated HCN

hcnh+

246

N₂H₂

(E)-diazene

n2h2

247

N₂H₂

(Z)-Diazene

n2h2z

248

CH₂PH

Phosphaethene

ch3p

249

N₂H₄⁺

hydrazine cation

n2h4+

250

P₂H₄

Diphosphine

p2h4

251

CH₃NH₂⁺

methyl amine cation

ch3nh2+

252

CH₃PH₂

Methyl phosphine

ch3ph2

253

CH₃NH₃⁺

protonated methylamine

ch3nh3+

254

NH₃NH₃

Ammonia Dimer

nh3nh3

255

LiO

lithium oxide

lio

256

LiO^-

lithium oxide anion

lio-

257

LiO⁺

lithium oxide cation

lio+

258

LiS

Lithium monosulfide

lis

259

LiS⁺

Lithium sulfide cation

lis+

260

NaO

sodium monoxide

nao

261

NaO^-

sodium oxide anion

nao-

262

NaO⁺

sodium oxide cation

nao+

263

Potassium monoxide

264

KO⁺

Potassium monoxide cation

ko+

265

NaS

Sodium sulfide

nas

266

CuO

Copper Monoxide

cuo

267

BeO

beryllium oxide

beo

268

BeO^-

Beryllium monoxide anion

beo-

269

BeO⁺

Beryllium monoxide cation

beo+

270

BeS

beryllium sulfide

bes

271

MgO

magnesium oxide

mgo

272

MgO^-

magnesium oxide anion

mgo-

273

MgO⁺

magnesium oxide cation

mgo+

274

MgS

magnesium sulfide

mgs

275

MgS^-

magnesium sulfide anion

mgs-

276

ZnO

zinc monoxide

zno

277

ZnS

Zinc sulfide

zns

278

BeS^-

Beryllium monosulfide anion

bes-

279

BeS⁺

Beryllium monosulfide cation

bes+

280

BO^-

boron monoxide anion

bo-

281

AlO

Aluminum monoxide

alo

282

AlO^-

Aluminum monoxide anion

alo-

283

AlO⁺

aluminum monoxide cation

alo+

284

boron sulfide

285

BS^-

boron monosulfide anion

bs-

286

BS⁺

boron monosulfide cation

bs+

287

AlS

Aluminum sulfide

als

288

AlS^-

aluminum monosulfide anion

als-

289

AlS⁺

aluminum monosulfide cation

als+

290

ScO

Scandium monoxide

sco

291

BO⁺

boron monoxide cation

bo+

292

carbon monosulfide

293

CS^-

carbon monosulfide anion

cs-

294

CS⁺

carbon monosulfide cation

cs+

295

SiO^-

silicon monoxide anion

sio-

296

SiO⁺

silicon monoxide cation

sio+

297

SiS^-

silicon monosulfide anion

sis-

298

SiS⁺

silicon monosulfide cation

sis+

299

TiO

Titanium monoxide

tio

300

CSe^-

Carbon monoselenide anion

cse-

301

CSe⁺

Carbon monoselenide cation

cse+

302

NS^-

nitrogen sulfide anion

ns-

303

NS⁺

nitrogen sulfide cation

ns+

304

PO^-

phosphorus monoxide anion

po-

305

PO⁺

phosphorus monoxide cation

po+

306

PS^-

phosphorus monosulfide anion

ps-

307

PS⁺

phosphorus monosulfide cation

ps+

308

Vanadium monoxide

309

AsO

Arsenic monoxide

aso

310

O₂⁺

diatomic oxygen cation

o2+

311

SO^-

sulfur monoxide anion

so-

312

S₂^-

sulfur diatomic anion

s2-

313

S₂⁺

sulfur diatomic cation

s2+

314

SeO^-

selenium monoxide anion

seo-

315

SeO⁺

selenium monoxide cation

seo+

316

SeS

Selenium monosulfide

ses

317

SeS^-

selenium monosulfide anion

ses-

318

SeS⁺

selenium monosulfide cation

ses+

319

Se₂^-

selenium diatomic anion

se2-

320

Se₂⁺

selenium diatomic cation

se2+

321

NaOH

sodium hydroxide

naoh

322

MgOH

magnesium hydroxide

mgoh

323

CaOH

Calcium monohydroxide

caoh

324

HCS

Thioformyl radical

hcs

325

HCS^-

Thioformyl anion

hcs-

326

HCS⁺

Thioformyl cation

hcs+

327

HNO^-

Nitrosyl hydride anion

hno-

328

HNS

Sulfur imide

hns

329

HNS^-

Sulfur imide anion

hns-

330

HO₂

Hydroperoxy radical

ho2

331

HO₂^-

Hydroperoxy anion

ho2-

332

HS₂

Thiosulfeno radical

hs2

333

HOCH

hydroxycarbene

hoch

334

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

335

CH₂OH

Hydroxymethyl radical

ch2oh

336

CH₃O

Methoxy radical

ch3o

337

CH₃S

thiomethoxy

ch3s

338

NH₃O

Ammonia Oxide

nh3o

339

H₂POH

Phosphinous acid

h2poh

340

H₃PO

Phosphine oxide

h3po

341

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

342

CH₃OH^-

Methyl alcohol anion

ch3oh-

343

CH₃SeH

Methane selenol

ch3seh

344

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

345

H₂ONH₃

Water Ammonia Dimer

h2onh3

346

LiCl^-

lithium chloride anion

licl-

347

NaF

sodium fluoride

naf

348

NaF^-

sodium fluoride anion

naf-

349

Potassium Fluoride

350

NaCl

Sodium Chloride

nacl

351

NaCl^-

sodium chloride anion

nacl-

352

NaCl⁺

sodium chloride cation

nacl+

353

KCl

Potassium Chloride

kcl

354

CuF

Copper monofluoride

cuf

355

LiBr^-

lithium bromide anion

libr-

356

LiBr⁺

lithium bromide cation

libr+

357

CuCl

Copper monochloride

cucl

358

NaBr

Sodium Bromide

nabr

359

NaBr^-

sodium bromide anion

nabr-

360

NaBr⁺

sodium bromide cation

nabr+

361

KBr

Potassium Bromide

kbr

362

Potassium Iodide

363

LiF^-

lithium fluoride anion

lif-

364

BeF

Beryllium monofluoride

bef

365

BeF^-

Beryllium monofluoride anion

bef-

366

BeF⁺

Beryllium monofluoride cation

bef+

367

BeCl

beryllium monochloride

becl

368

MgF

Magnesium monofluoride

mgf

369

MgF^-

magnesium fluoride anion

mgf-

370

MgF⁺

magnesium fluoride cation

mgf+

371

CaF

Calcium monofluoride

caf

372

MgCl

magnesium monochloride

mgcl

373

MgCl^-

magnesium monochloride anion

mgcl-

374

MgCl⁺

magnesium monochloride cation

mgcl+

375

CaCl

calcium monochloride

cacl

376

ZnF^-

Zinc monofluoride anion

znf-

377

ZnF⁺

Zinc monofluoride cation

znf+

378

ZnCl

Zinc monochloride

zncl

379

BeCl^-

beryllium monochloride anion

becl-

380

BeCl⁺

beryllium monochloride cation

becl+

381

BF^-

Boron monofluoride anion

bf-

382

BF⁺

Boron monofluoride cation

bf+

383

AlF^-

Aluminum monofluoride anion

alf-

384

AlF⁺

Aluminum monofluoride cation

alf+

385

BCl

boron monochloride

bcl

386

BCl^-

boron monochloride anion

bcl-

387

BCl⁺

boron monochloride cation

bcl+

388

AlCl

Aluminum monochloride

alcl

389

AlCl^-

aluminum monochloride anion

alcl-

390

AlCl⁺

aluminum monochloride cation

alcl+

391

ScF

Scandium monofluoride

scf

392

BBr

Boron monobromide

bbr

393

CF^-

carbon monofluoride anion

cf-

394

CF⁺

carbon monofluoride cation

cf+

395

CCl

carbon monochloride

ccl

396

CCl^-

carbon monochloride anion

ccl-

397

CCl⁺

carbon monochloride cation

ccl+

398

SiF^-

silicon monofluoride anion

sif-

399

SiCl^-

silicon monochloride anion

sicl-

400

SiCl⁺

silicon monochloride cation

sicl+

401

nitrogen fluoride

402

NF^-

nitrogen monofluorine anion

nf-

403

NF⁺

nitrogen monofluoirde cation

nf+

404

NCl^-

nitrogen monochloride anion

ncl-

405

NCl⁺

nitrogen monochloride cation

ncl+

406

phosphorus monofluoride

407

PF^-

phosphorus monofluoride anion

pf-

408

PF⁺

phosphorus monofluoride cation

pf+

409

PCl

phosphorus chloride

pcl

410

PCl^-

phosphorus monochloride anion

pcl-

411

PCl⁺

phosphorus monochloride cation

pcl+

412

AsF

Arsenic monofluoride

asf

413

NBr

nitrogen monobromide

nbr

414

SbF

Antimony monofluoride

sbf

415

SbCl

Antimony monochloride

sbcl

416

FO^-

flourine oxide anion

fo-

417

FO⁺

fluorine monoxide cation

fo+

418

ClO^-

chlorine monoxide anion

clo-

419

SF^-

sulfur monofluoride anion

sf-

420

SCl^-

sulfur monochloride anion

scl-

421

BrO^-

Bromine monoxide anion

bro-

422

SeF

Selenium monofluoride

sef

423

ClF^-

clorine monofluoride anion

clf-

424

Cl₂

Chlorine diatomic

cl2

425

Cl₂^-

chlorine diatomic anion

cl2-

426

BrF^-

bromine fluoride anion

brf-

427

BrF⁺

bromine fluoride cation

brf+

428

BrCl^-

bromine chloride anion

brcl-

429

BrCl⁺

bromine chloride cation

brcl+

430

Iodine monofluoride

431

ICl

Iodine monochloride

icl

432

IBr

Iodine monobromide

ibr

433

I₂

Iodine diatomic

434

I₂⁺

Iodine diatomic cation

i2+

435

HCCl

Chloromethylene

hccl

436

CHBr

bromomethylene

chbr

437

DOCl

Hypochlorous acid-d

docl

438

HOBr

Hypobromous acid

hobr

439

HOBr⁺

Hypobromous acid cation

hobr+

440

FHF

Hydrogen difluoride

fhf

441

FHF^-

Hydrogen difluoride anion

fhf-

442

NH₂F

monofluoroamine

nh2f

443

H₂F₂

Hydrogen fluoride dimer

h2f2

444

CD₃F

methylfluoride-d3

cd3f

445

CD₃Cl

methyl chloride d3

cd3cl

446

CH₃I

methyl iodide

ch3i

447

Ne₂

Neon diatomic

ne2

448

Ne₂⁺

Neon diatomic cation

ne2+

449

Li₃

Lithium trimer

li3

450

Li₃⁺

Lithium trimer cation

li3+

451

C₃⁺

carbon trimer cation

c3+

452

C₃H₃

cyclopropenyl radical

cpr

453

C₃H₃

Propargyl radical

propargyl

454

C₃H₃^-

Propargyl anion

c3h3-

455

C₃H₃⁺

cyclopropenyl cation

cpr+

456

C₃H₃⁺

Propargyl cation

c3h3+

457

C₃H₅

Allyl radical

allyl

458

C₃H₅⁺

Allyl cation

allyl+

459

CH₃CHCH

1-propenyl radical

ch3chch

460

Zn(CH₃)₂

dimethyl zinc

dmz

461

SiH₂(CH₃)₂

dimethylsilane

dms

462

NaCN

Sodium Cyanide

nacn

463

CuCN

Copper cyanide

cucn

464

CN₂

3H-Diazirin-3-ylidene

cn2

465

NCN

Cyanoimidogen

ncn

466

N₃^-

azide anion

n3-

467

HCCN

cyanomethylene

hccn

468

CH₂N₂

diazirine

ch2n2

469

CH₂NN

diazomethane

ch2nn

470

NH₂CN

cyanamide

471

CH₃CN⁺

Acetonitrile cation

ch3cn+

472

CH₃NC

methyl isocyanide

ch3nc

473

CH₂CHNH

vinylazine

ch2chnh

474

CH₃CHN

methylmethaniminyl radical

ch3chn

475

NHCHNH₂

aminomethanimine

cn2h4

476

C₂H₅N

Aziridine

c2h5n

477

CH₂CHNH₂

aminoethene

478

CH₂NCH₃

N-methylmethanimine

nmm

479

CH₃CHNH

ethanimine

480

NH₂BHNH₂

diaminoborane

nh2bhnh2

481

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

482

CH₃NHCH₃

Dimethylamine

ch3nhch3

483

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

484

Li₂O⁺

dilithium oxide cation

li2o+

485

Li₂S

dilithium sulfide

li2s

486

CCO

Dicarbon monoxide

cco

487

CNO^-

fulminate

cno-

488

NCO^-

cyanate

nco-

489

SCN

thiocyanato radical

scn

490

SCN^-

thiocyanide anion

scn-

491

BO₂

Boron dioxide

bo2

492

BO₂^-

Boron dioxide anion

bo2-

493

BO₂⁺

Boron dioxide cation

bo2+

494

N₂O⁺

Nitrous oxide cation

n2o+

495

NNS

Nitrogen sulfide

nns

496

PPO

Phosphorus oxide phosphide

ppo

497

CO₂^-

Carbon dioxide anion

co2-

498

CO₂⁺

Carbon dioxide cation

co2+

499

OCS⁺

Carbonyl sulfide cation

cos+

500

SiO₂

silicon dioxide

sio2

501

CS₂^-

Carbon disulfide anion

cs2-

502

CS₂⁺

Carbon disulfide cation

cs2+

503

TiO₂

Titanium dioxide

tio2

504

GeS₂

Germanium disulfide

ges2

505

CSe₂

Carbon diselenide

cse2

506

NO₂^-

Nitrogen dioxide anion

no2-

507

PO₂

Phosphorus dioxide

po2

508

PO₂^-

Phosphorus dioxide anion

po2-

509

PO₂⁺

Phosphorus dioxide cation

po2+

510

AsO₂

Aresenic dioxide

aso2

511

O₃^-

Ozone anion

o3-

512

O₃⁺

Ozone cation

o3+

513

SO₂^-

Sulfur dioxide anion

so2-

514

SO₂⁺

Sulfur dioxide cation

so2+

515

S₃^-

Sulfur trimer anion

s3-

516

S₃⁺

Sulfur trimer cation

s3+

517

CS₂H⁺

Carbon disulfide, protonated

cs2h+

518

HNCO

Isocyanic acid

hnco

519

HOCN

cyanic acid

hocn

520

HCO₂^-

formate anion

hco2-

521

HNNO

nitrosoazane

hnno

522

HCOO

formate neutral radical

hcoo

523

HOCO⁺

Hydrocarboxyl cation

hoco+

524

HNO₂

Nitrous acid

hno2

525

HNO₂⁺

nitrous acid cation

hno2+

526

CH₂CO⁺

Ketene cation

ch2co+

527

HCCOH

ethynol

hccoh

528

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

529

CH₂O₂

Dioxirane

diox

530

H₂O₃

Hydrogen trioxide

h2o3

531

HSSSH

trisulfane

hsssh

532

NaOCH₃

Sodium methoxide

naoch3

533

CH₂CHO

Vinyloxy radical

ch2cho

534

CH₃CO

Acetyl radical

ch3co

535

CH₃CO^-

Acetyl anion

ch3co-

536

CH₃CO⁺

acetyl cation

ch3co+

537

CH₂OOH

CH2OOH radical

ch2ooh

538

CH₃OO

methylperoxy radical

ch3oo

539

CH₃OO^-

methylperoxy anion

ch3oo-

540

CH₃OO⁺

methylperoxy cation

ch3oo+

541

CH₂CHOH

ethenol

ch2choh

542

H₂CONH₂⁺

protonated formamide

h2conh2+

543

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

544

CH₂(OH)₂

methanediol

ch2o2h2

545

CH₃OOH

Methyl peroxide

ch3ooh

546

H₂OH₂CO

water formaldehyde dimer

h2oh2co

547

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

548

CH₃CH₂O

Ethoxy radical

ethoxy

549

CH₃OCH₂

methoxymethyl radical

ch3och2

550

CH₃OHH₂O

methanol water dimer

ch3ohh2o

551

H₂OCH₃OH

water methanol dimer

h2och3oh

552

ZnF₂

Zinc difluoride

znf2

553

FCN

Cyanogen fluoride

fcn

554

ClCN

chlorocyanogen

clcn

555

BeF₂

Beryllium fluoride

bef2

556

MgF₂

Magnesium fluoride

mgf2

557

BeCl₂

Beryllium chloride

becl2

558

MgCl₂

Magnesium dichloride

mgcl2

559

CaCl₂

Calcium Chloride

cacl2

560

ZnCl₂

Zinc dichloride

zncl2

561

CaF₂

Calcium difluoride

caf2

562

FCO

Carbonyl fluoride

fco

563

FCO⁺

Carbonyl fluoride cation

fco+

564

ClCO

carbonyl monochloride

clco

565

BrNO

Nitrosyl bromide

brno

566

CF₂^-

Difluoromethylene anion

cf2-

567

CF₂⁺

Difluoromethylene cation

cf2+

568

CCl₂

dichloromethylene

ccl2

569

CCl₂^-

dichloromethylene anion

ccl2-

570

CCl₂⁺

dichloromethylene cation

ccl2+

571

SiCl₂

Dichlorosilylene

sicl2

572

GeF₂

Germanium difluoride

gef2

573

FOO

Dioxygen monofluoride radical

foo

574

ClOO

chloroperoxy radical

cloo

575

ClOO⁺

chloroperoxy cation

cloo+

576

OClO⁺

Chlorine dioxide cation

oclo+

577

ClS₂

Sulfur chloride

cls2

578

NF₂

Difluoroamino radical

nf2

579

NF₂⁺

Difluoroamino cation

nf2+

580

F₂O

Difluorine monoxide

f2o

581

SF₂^-

sulfur difluoride anion

sf2-

582

SF₂⁺

sulfur difluoride cation

sf2+

583

Cl₂O

Dichlorine monoxide

cl2o

584

SCl₂

Sulfur dichloride

scl2

585

BrOCl

Bromine hypochlorite

brocl

586

BrOBr

Bromine oxide

brobr

587

F₃^-

trifluoride anion

f3-

588

Cl₃^-

trichloride anion

cl3-

589

HCCF⁺

fluoroacetylene cation

hccf+

590

HCCCl

Chloroacetylene

hcccl

591

HFCO

formyl fluoride

hfco

592

HFCO⁺

formyl fluoride cation

hfco+

593

COHCl

Formyl chloride

cohcl

594

COHBr

Formyl bromide

cohbr

595

BHF₂

Difluoroborane

bhf2

596

BHCl₂

Borane, dichloro-

bhcl2

597

HOClO

Chlorous acid

hoclo

598

CH₂FCl

fluorochloromethane

ch2fcl

599

CH₂BrI

bromoiodomethane

ch2bri

600

CH₂CHF⁺

fluoroethene cation

ch2chf+

601

C₂H₃Cl

Ethene, chloro-

ch2chcl

602

C₂H₃Br

vinyl bromide

c2h3br

603

CH₃OCl

methyl hypochlorite

ch3ocl

604

C₂H₅F

fluoroethane

c2h5f

605

CH₃CH₂Cl

Ethyl chloride

c2h5cl

606

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

607

KrF₂

Krypton difluoride

krf2

608

B₄H₁₀

Tetraborane(10)

b4h10

609

C₄⁺

Carbon tetramer cation

c4+

610

C₄H₂

Diacetylene

c4h2

611

C₂H₃CCH

1-Buten-3-yne

c2h3cch

612

C₄H₄

cyclobutadiene

cbd

613

H₂CCCCH₂

Butatriene

h2cccch2

614

C₄H₆

Cyclobutene

c822355

615

C₄H₆

Methylenecyclopropane

c6142730

616

CH₂CCHCH₃

1,2-Butadiene

butad12

617

CH₂CHCHCH₂

1,3-Butadiene

c106990

618

CH₃CCCH₃

2-Butyne

c503173

619

CHCCH₂CH₃

1-Butyne

c107006

620

CH₃CHCHCH₂

methylallyl radical

c4h7

621

C₄H₈

methylcyclopropane

mcp

622

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

623

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

624

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

625

B(CH₃)₃

trimethylborane

bme3

626

Al(CH₃)₃

trimethyl aluminum

tma

627

C(CH₃)₃

Tert-butyl radical

tbutyl

628

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

629

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

630

CH₃CH(CH₃)CH₃

Isobutane

isobutane

631

SiH(CH₃)₃

trimethylsilane

trimsi

632

Li₃N

trilithium nitride

li3n

633

C₂N₂⁺

Cyanogen cation

c2n2+

634

P₄

Phosphorus tetramer

635

HCCCN

Cyanoacetylene

hcccn

636

C₃H₃N

acrylonitrile

ch2chcn

637

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

638

CH₅N₃

Guanidine

guanidine

639

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

640

CH₆N₃⁺

guanidinium

ch6n3+

641

C₃H₇N

Cyclopropylamine

cpram

642

C₃H₇N

Azetidine

azet

643

C₂H₈N₂

Ethylenediamine

ethdiam

644

CH₃NHNHCH₃

dimethyl hydrazine

dmh

645

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

646

N(CH₃)₃

Trimethylamine

trimeam

647

P(CH₃)₃

trimethylphosphine

tmp

648

As(CH₃)₃

trimethyl arsine

tmas

649

B₂O₂

Diboron dioxide

b2o2

650

CO₃

Carbon trioxide

co3

651

CO₃^--

carbonate

co3--

652

NO₃

Nitrogen trioxide

no3

653

NO₃⁺

nitrogen trioxide cation

no3+

654

SO₃^-

Sulfur trioxide anion

so3-

655

SO₃⁺

Sulfur trioxide cation

so3+

656

SeO₃

selenium trioxide

seo3

657

HCO₃^-

bicarbonate anion

hco3-

658

HSO₃

Hydroxysulfonyl radical

hso3

659

C₂H₂CO

cyclopropenone

c2h2co

660

HCCCHO

2-propynal

hcccho

661

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

662

H₂CO₃

Carbonic acid

h2co3

663

H₂CS₃

thiocarbonic acid

h2cs3

664

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

665

H₂SO₃

Sulfurous acid

h2so3

666

CH₃COO^-

acetate anion

ch3coo-

667

CH₃ONO

Methyl nitrite

ch3ono

668

NH₂COOH

Carbamic acid

nh2cooh

669

H₃BO₃

Boric acid

h3bo3

670

H₃CO₃⁺

carbonic acid, protonated

h3co3+

671

C₃H₄O

2-Propyn-1-ol

c107197

672

C₃H₄O

allenol

c9000071

673

C₃H₄O

Cyclopropanone

cpone

674

C₃H₄O

Methylketene

c6004440

675

NH₂CONH₂⁺

Urea cation

urea+

676

NH₂CSNH₂

Thiourea

thiourea

677

C₂H₄O₂

1,3-dioxetane

c2h4o2

678

CH₃COOH

Acetic acid

ch3cooh

679

CH₃OCHO

methyl formate

ch3ocho

680

CHOCH₂OH

hydroxy acetaldehyde

haa

681

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

682

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

683

HCOOHH₂O

Formic acid water dimer

hcoohh2o

684

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

685

CH₃COCH₂

Acetonyl radical

ch3coch2

686

CH₃CONH₂

Acetamide

acetamide

687

C₂H₅OO

ethylperoxy radical

c2h5oo

688

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

689

C₃H₆O

2-Propen-1-ol

c107186

690

C₃H₆O

Propylene oxide

prox

691

CH₃COCH₃^-

acetone anion

ch3coch3-

692

C₃H₆S

Thietane

thietane

693

C₃H₆S

Thiirane, methyl-

methiirane

694

CH₃CSCH₃

Thioacetone

ch3csch3

695

CH₃OOCH₃

dimethylperoxide

dmp

696

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

697

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

698

HOCH₂CH₂NH₂

monoethanolamine

mea

699

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

700

CH₃OC₂H₅

Ethane, methoxy-

etome

701

CH₃CHSHCH₃

2-Propanethiol

isoprsh

702

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

703

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

704

Na₂F₂

Sodium Fluoride Dimer

na2f2

705

Na₂Cl₂

Disodium dichloride

na2cl2

706

C₂F₂

difluoroacetylene

c2f2

707

C₂Cl₂

dichloroacetylene

c2cl2

708

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

709

ClNO₂

Nitryl chloride

clno2

710

BrONO

Bromine nitrite

brono

711

N₂F₂

(Z)-Difluorodiazene

n2f2_z

712

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

713

COFCl

Carbonic chloride fluoride

cofcl

714

CCl₂O

Phosgene

cl2co

715

Cl₂CS

Thiophosgene

cl2cs

716

COBr₂

Carbonic dibromide

cobr2

717

BF₃

Borane, trifluoro-

bf3

718

BF₃^-

Borane, trifluoro- anion

bf3-

719

AlF₃

Aluminum trifluoride

alf3

720

AlF₂Cl

Aluminum chloride difluoride

alclf2

721

ScF₃

Scandium trifluoride

ScF3

722

AlFCl₂

Aluminum dichloride fluoride

alcl2f

723

AlCl₃

Aluminum trichloride

alcl3

724

BBr₃

Boron tribromide

bbr3

725

AlBr₃

Aluminum Bromide

albr3

726

ClO₃

Chlorine trioxide

clo3

727

ClO₃^-

chlorate anion

clo3-

728

BrO₃^-

Bromate anion

bro3-

729

CF₃

Trifluoromethyl radical

cf3

730

CF₃^-

Trifluoromethyl anion

cf3-

731

CF₃⁺

Trifluoromethyl cation

cf3+

732

CCl₃

Trichloromethyl radical

ccl3

733

CCl₃^-

Trichloromethyl anion

ccl3-

734

CCl₃⁺

Trichloromethyl cation

ccl3+

735

SiCl₃

trichlorosilyl radical

sicl3

736

SiCl₃⁺

trichlorosilyl cation

sicl3+

737

FOOF

Perfluoroperoxide

foof

738

F₂SO

Thionyl Fluoride

f2so

739

FSSF

Difluorodisulfane

fssf

740

S₂F₂

Thio-thionyl fluoride

s2f2

741

SOCl₂

thionyl chloride

socl2

742

SeOCl₂

selenium oxychloride

seocl2

743

NF₃^-

Nitrogen trifluoride anion

nf3-

744

NF₃⁺

Nitrogen trifluoride cation

nf3+

745

PF₃

Phosphorus trifluoride

pf3

746

AsF₃

Arsenic trifluoride

asf3

747

PCl₃

Phosphorus trichloride

pcl3

748

PBr₃

Phosphorus tribromide

pbr3

749

AsBr₃

Arsenic tribromide

asbr3

750

ClSSCl

Disulfur dichloride

s2cl2

751

SF₃

Sulfur trifluoride

sf3

752

BrF₃

Bromine trifluoride

brf3

753

CHF₂Cl

difluorochloromethane

chf2cl

754

CHFCl₂

fluorodichloromethane

chfcl2

755

CDCl₃

trichloromethane-d

cdcl3

756

SiHCl₃

Trichlorosilane

sihcl3

757

CHCl₂I

dichloroiodomethane

chcl2i

758

CHClBr₂

Methane, dibromochloro-

chclbr2

759

CHBr₃

bromoform

chbr3

760

CHI₃

Iodoform

chi3

761

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

c2h2f2e

762

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

c2h2f2z

763

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

764

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

765

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

chclchcle

766

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

chclchclz

767

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

768

CH₃COF

Acetyl fluoride

ch3cof

769

CH₂ClCHO

chloroacetaldehyde

ch2clcho

770

CH₃COCl

Acetyl Chloride

ch3cocl

771

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

772

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

773

CH₂CFCH₃

2-fluoropropene

2fpro

774

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

775

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

776

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

777

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

778

CH₃CH₂CH₂Br

n-propyl bromide

prbr

779

CH₃CHBrCH₃

i-propyl bromide

iprbr

780

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

781

C₅H₅

cyclopentadienyl radical

c5h5

782

C₅H₅^-

cylopentadienyl anion

c5h5-

783

C₅H₆

1,3-Cyclopentadiene

c542927

784

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

785

C₅H₆

3-Penten-1-yne, (E)-

c2004695

786

C₅H₆

3-Penten-1-yne, (Z)-

c1574409

787

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

788

C₅H₆

Cyclopropylacetylene

c6746947

789

C₅H₇

1,3-pentadienyl radical

pdyl

790

C₅H₇

cyclopentenyl radical

cpyl

791

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

792

C₅H₈

1,2-Pentadiene

c591957

793

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

794

C₅H₈

1,3-Pentadiene, (E)-

c2004708

795

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

796

C₅H₈

1,4-Pentadiene

c591935

797

C₅H₈

1-pentyne

a1pentyne

798

C₅H₈

2,3-Pentadiene

c591968

799

C₅H₈

Cyclobutane, methylene-

c1120565

800

C₅H₈

Cyclopentene

c142290

801

C₅H₈

Ethenylcyclopropane

c693867

802

C₅H₁₀

1-Butene, 2-methyl-

c563462

803

C₅H₁₀

2-Butene, 2-methyl-

c513359

804

C₅H₁₀

2-Pentene, (E)-

c646048

805

C₅H₁₀

2-Pentene, (Z)-

c627203

806

C₅H₁₀

Cyclopentane

c287923

807

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

808

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

809

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

810

C₅H₁₂

Butane, 2-methyl-

buta2

811

C₅H₁₂

Pentane

pentane

812

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

813

Si(CH₃)₄

tetramethylsilane

tms

814

N₂O₃

Dinitrogen trioxide

n2o3

815

C₃H₂N₂

Malononitrile

c3h2n2

816

CH₂N₄

1H-Tetrazole

1htz

817

C₃H₃N₂

imidazolyl radical

818

C₃H₃N₂^-

imidizolyl anion

im-

819

C₂H₃N₃

1H-1,2,4-Triazole

c288880

820

C₄H₄N

pyrrolide radical

c4h4n

821

C₄H₄N^-

pyrrolide anion

c4h4n-

822

C₄H₅N

(E)-2-Butenenitrile

c627269

823

C₄H₅N

(Z)-2-Butenenitrile

c1190767

824

C₄H₅N

2H-pyrrole

pyrrole2

825

C₄H₅N

3H-pyrrole

pyrrole3

826

C₄H₅N

Cyclopropanecarbonitrile

c5500210

827

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

828

C₃H₆N₂

3-Aminopropionitrile

c151188

829

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

830

CH₃CH₂CH₂CN

Butanenitrile

c109740

831

C₅H₈

Bicyclo[2.1.0]pentane

c185944

832

C₅H₈

Spiropentane

c157404

833

C₄H₉N

Cyclobutylamine

cbam

834

C₄H₉N

Pyrrolidine

pyrrolidine

835

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

836

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

837

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

838

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

839

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

840

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

841

C₃O₂⁺

Carbon suboxide cation

c3o2+

842

CaCO₃

Calcium Carbonate

caco3

843

ONONO

Nitrosyl nitrite

onono

844

PO₄^---

phosphate

po4---

845

SO₄^--

sulfate

so4--

846

HOONO₂

peroxy nitric acid

hoono2

847

HSO₄^-

bisulfate anion

hso4-

848

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

849

C₃H₂O₂

Propiolic acid

c3h2o2

850

CHOCOOH

oxo acetic acid

oaa

851

H₂SO₄

Sulfuric acid

h2so4

852

H₂SeO₄

Selenic acid

h2seo4

853

C₃H₃NO

Oxazole

oxazole

854

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

855

CH₃NO₃

Methyl nitrate

ch3no3

856

H₃PO₄

Phosphoric Acid

h3po4

857

C₄H₄O⁺

Furan cation

furan+

858

C₄H₄S

Thiophene

furans

859

C₃H₄O₂

β–Propiolactone

beta

860

C₃H₄O₂

2-Propenoic acid

propenoic2

861

C₃H₄O₂

Methyl glyoxal

megly

862

C₃H₄O₂

propanedial

863

C₃H₄O₂

propenalol

864

HOCHCCHOH

allenediol

aldiol

865

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

866

C₂H₄O₃

trioxolane124

triox

867

HOCH₂COOH

Hydroxyacetic acid

hac

868

CH₂CHCONH₂

Acrylamide

c79061

869

CH₅N₃S

Hydrazinecarbothioamide

c79196

870

H₂NCH₂COOH

Glycine

glycine

871

C₄H₆O

cis-2-butenal

butenal2c

872

C₄H₆O

Cyclobutanone

cbutone

873

C₄H₆O

Furan, 2,3-dihydro-

furan23h

874

C₄H₆O

Furan, 2,5-dihydro-

furan25h

875

CH₂CHOCHCH₂

Vinyl ether

vinylether

876

CHOCHCHCH₃

2-Butenal

butenal2

877

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

878

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

879

C₂H₆N₂O

Urea, methyl-

c598505

880

C₃H₆O₂

1,3-Dioxolane

dioxolane

881

CH₃CH₂COOH

Propanoic Acid

propanoic

882

CH₃COOCH₃

methyl acetate

aame

883

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

884

C₃H₇NO

dimethylformamide

dmf

885

C₃H₇NO

Propanamide

propanam

886

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

887

C₄H₈O

Cyclobutanol

c2919235

888

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

889

CH₃COCH₂CH₃

2-Butanone

buta2one

890

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

891

CHOCH₂CH₂CH₃

Butanal

butanal

892

C₃H₈O₂

1,3-Propanediol

c504632

893

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

894

C₃H₈O₂

Methane, dimethoxy-

c109875

895

C₃H₈O₂

Propylene glycol

c57556

896

C₃H₈S₂

1,3-Propanedithiol

c109808

897

C₄H₁₀O

1-Butanol

butanol1

898

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

899

C₄H₁₀O

2-Butanol, (.+/-.)-

butanol2

900

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

901

C₄H₁₀O

Propane, 2-methoxy-

c598538

902

C₄H₁₀O⁺

1-Butanol cation

butanol1+

903

C₂H₅SC₂H₅

Diethyl sulfide

etset

904

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

905

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

906

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

907

FNO₃

Fluorine nitrate

fno3

908

ClONO₂

Chlorine nitrate

clono2

909

BrONO₂

Bromine nitrate

brono2

910

TiCl₄

Titanium tetrachloride

ticl4

911

ClO₄^-

perchlorate anion

clo4-

912

BF₄^-

tetrafluoroboron anion

bf4-

913

ClFO₃

Perchloryl fluoride

clfo3

914

SO₂F₂

Sulfuryl fluoride

so2f2

915

SO₂Cl₂

Sulfuryl chloride

so2cl2

916

F₃NO

Nitrogen trifluoride oxide

f3no

917

F₃PO

Phosphoryl fluoride

pf3o

918

Cl₃PO

Phosphoryl chloride

pcl3o

919

CF₄

Carbon tetrafluoride

cf4

920

SiF₄

Silicon tetrafluoride

sif4

921

TiF₄

Titanium tetrafluoride

tif4

922

CFCl₃

Trichloromonofluoromethane

cfcl3

923

CCl₄⁺

Carbon tetrachloride cation

ccl4+

924

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

925

SiCl₄

Silane, tetrachloro-

sicl4

926

CF₃I

trifluoroiodomethane

cf3i

927

CBrCl₃

Methane, bromotrichloro-

cbrcl3

928

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

929

GeCl₄

Germanium Tetrachloride

gecl4

930

CBr₃I

tribromoiododmethane

cbr3i

931

C₂HF₃

Trifluoroethylene

c2hf3

932

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

933

CHClCCl₂

Trichloroethylene

chclccl2

934

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

935

HClO₄

perchloric acid

hclo4

936

HSO₃F

Fluorosulfonic acid

hso3f

937

CF₃OH

trifluoromethanol

cf3oh

938

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

939

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

940

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

941

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

942

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

943

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

944

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

945

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

946

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

947

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

948

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

949

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

950

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

951

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

952

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

953

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

954

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

955

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

956

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

bute2cl2e

957

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

bute2cl2z

958

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

959

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

960

C₄H₉F

1-fluorobutane

butaf1

961

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

962

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

963

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

964

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

965

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

966

C₆H₂

hexatriyne

c6h2

967

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

c6h4e

968

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

c6h4z

969

C₆H₄

Benzyne

benzyne

970

C₆H₅

phenyl

971

C₆H₅^-

phenyl anion

phenyl-

972

C₆H₆

2,4-Hexadiyne

hexadiyne

973

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

974

C₆H₆

Trimethylenecycopropane

tmcp

975

C₆H₈

(E)-hexa-1,3,5-triene

c821078

976

C₆H₈

(E)-hexa-2,3,4-triene

c59660650

977

C₆H₈

(Z)-hexa-1,3,5-triene

hexatri135

978

C₆H₈

(Z)-hexa-2,3,4-triene

hetr234c

979

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

980

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

981

C₆H₈

3-Methylenecyclopentene

c930267

982

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

983

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

c30830207

984

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

985

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

986

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

987

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

988

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

989

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

990

C₆H₁₀

1-Hexyne

hexyne1

991

C₆H₁₀

2,4-Hexadiene, (E,E)-

hexdi24ee

992

C₆H₁₀

2,4-Hexadiene, (E,Z)-

hexdi24ez

993

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

hexdi24zz

994

C₆H₁₀

2-Hexyne

c764352

995

C₆H₁₀

cyclohexene

996

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

997

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

998

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

999

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1000

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

1001

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

dmcb13t

1002

C₆H₁₂

(E)-2-Hexene

e2hexene

1003

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1004

C₆H₁₂

(E)-hex-3-ene

e3hexene

1005

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1006

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1007

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1008

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1009

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1010

C₆H₁₂

3-methylenepentane

c760214

1011

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1012

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1013

C₆H₁₂

Cyclohexane

cyclohexane

1014

C₆H₁₂

Cyclopentane, methyl-

c96377

1015

C₆H₁₂

Ethylcyclobutane

c4806615

1016

C₆H₁₂

hex-1-ene

hexene1

1017

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1018

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1019

C₆H₁₄

Hexane

hexane

1020

C₆H₁₄

Pentane, 2-methyl-

penta2

1021

C₆H₁₄

Pentane, 3-methyl-

penta3

1022

C₄N₂

2-Butynedinitrile

c4n2

1023

C₄H₂N₂

Fumaronitrile

c4h2n2

1024

C₂H₂N₄

sym-tetrazine

ttz

1025

C₃H₃N₃

1,3,5-Triazine

triazine135

1026

CH₃N₅

5-Aminotetrazole

c4418615

1027

C₄H₄N₂

1,3-Diazine

diazine13

1028

C₄H₄N₂

Pyrazine

pyrazine

1029

C₄H₄N₂

Pyridazine

pyridazine

1030

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1031

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1032

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1033

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1034

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1035

C₅H₅N

Pyridine

pyridine

1036

B₃N₃H₆

borazine

1037

C₆H₆

Fulvene

fulvene

1038

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1039

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1040

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1041

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1042

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1043

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1044

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1045

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1046

C₅H₉N

Pentanenitrile

c110598

1047

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1048

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1049

C₅H₁₁N

Cyclopentanamine

cypentam

1050

C₅H₁₁N

Piperidine

piper

1051

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1052

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1053

Na₂CO₃

Sodium Carbonate

na2co3

1054

C₂O₄^--

oxalate anion

c2o4

1055

C₂H₃NO₃

Oxamic acid

oxamic

1056

C₄H₄O₂

2(5H)-Furanone

furanone

1057

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1058

C₂H₄N₂O₂

Oxalamide

oxalamide

1059

C₂H₄CO₃

Ethylene carbonate

etco3

1060

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1061

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1062

C₄H₅NO

3-Methylisoxazole

isox3m

1063

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1064

C₄H₅NS

4-Methylthiazole

c693958

1065

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1066

C₅H₆O

2-methylfuran

furan2m

1067

C₅H₆O

3-Methylfuran

furan3m

1068

C₅H₆S

Thiophene, 2-methyl-

c554143

1069

C₅H₆S

Thiophene, 3-methyl-

c616444

1070

C₄H₆O₂

2,3-Butanedione

c431038

1071

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1072

C₄H₆O₂

Crotonic Acid

crot

1073

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1074

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1075

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1076

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1077

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1078

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1079

C₄H₆OS

Vinyl sulfoxide

c1115157

1080

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1081

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1082

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1083

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1084

C₄H₇NO

2-Pyrrolidinone

c616455

1085

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1086

C₄H₇NO

Methacrylamide

c79390

1087

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

c1120645

1088

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1089

C₃H₇ONO

Propyl nitrite

prono

1090

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1091

CH₃CH(NH₂)COOH

Alanine

alanine

1092

CH₃NHCH₂COOH

Sarcosine

sarcosine

1093

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1094

NH₂COOC₂H₅

Urethane

urethane

1095

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1096

C₅H₈O

Cyclopentanone

c120923

1097

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

c1487156

1098

C₅H₈O

Methyl cyclopropyl ketone

c765435

1099

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1100

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1101

C₄H₈O₂

1,3-Dioxane

dioxan13

1102

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1103

C₄H₈O₂

1,4-Dioxane

dioxan14

1104

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1105

C₄H₈OS

s-Ethyl thioacetate

c625605

1106

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1107

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1108

C₄H₉NO

Butanamide

c541355

1109

C₄H₉NO

Propanamide, 2-methyl-

c563837

1110

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1111

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1112

C₅H₁₀O

2-methylbutyraldehyde

2meba

1113

C₅H₁₀O

2-Pentanone

mpk

1114

C₅H₁₀O

Cyclopentanol

c96413

1115

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1116

C₅H₁₀O

Pentanal

pal

1117

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1118

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1119

C₅H₁₀S

Cyclopentanethiol

c1679078

1120

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1121

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1122

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1123

C₄H₁₀O₂

1,3-Butanediol

budiol13

1124

C₄H₁₀O₂

1,4-Butanediol

budiol14

1125

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1126

C₄H₁₀OS

Diethyl sulfoxide

c70291

1127

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1128

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1129

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1130

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1131

C₅H₁₂O

1-Pentanol

pentanol1

1132

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1133

C₅H₁₂O

2-Pentanol

peol2

1134

C₅H₁₂O

3-Pentanol

pentan3ol

1135

C₅H₁₂O

Butane, 1-methoxy-

meobu

1136

C₅H₁₂O

Propane, 1-ethoxy-

proet

1137

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1138

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1139

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1140

C₅H₁₂S

1-Pentanethiol

c110667

1141

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1142

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1143

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1144

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1145

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1146

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1147

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

c6163640

1148

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1149

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1150

B₂F₄

Diboron tetrafluoride

b2f4

1151

B₂Cl₄

Diboron tetrachloride

b2cl4

1152

C₂F₄

Tetrafluoroethylene

c2f4

1153

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1154

C₂FCl₃

fluorotrichloroethene

c2fcl3

1155

C₂Cl₄

Tetrachloroethylene

c2cl4

1156

CF₃OF

Trifluoromethylhypofluorite

cf3of

1157

AsF₅

Arsenic pentafluoride

asf5

1158

PCl₅

Phosphorus pentachloride

pcl5

1159

SF₅

Sulfur pentafluoride

sf5

1160

SbCl₅

Antimony pentachloride

sbcl5

1161

BrF₅

bromine pentafluoride

brf5

1162

ClF₅

chlorinepentafluoride

clf5

1163

CF₃CHO

trifluoroacetaldehyde

cf3cho

1164

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1165

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1166

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1167

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1168

CF₃COOH

trifluoroacetic acid

cf3cooh

1169

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1170

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1171

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1172

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1173

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1174

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

1175

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

c4028562

1176

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1177

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1178

C₆H₅CH₂

benzyl radical

benzyl

1179

C₆H₅CH₃

toluene

1180

C₇H₈

cycloheptatriene

cht

1181

C₇H₈

Norbornadiene

norbor

1182

C₇H₁₂

Norbornane

nor

1183

C₇H₁₄

cycloheptane

c7h14

1184

C₇H₁₆

2-methylhexane

2mhex

1185

C₇H₁₆

3-methylhexane

hex3m

1186

C₇H₁₆

heptane

1187

C₆H₇N

2-Methylpyridine

1188

C₆H₅NH₂

aniline

1189

C₆H₁₃N

2-Methylpiperidine

pip2m

1190

C₆H₁₃N

cyclohexanamine

cham

1191

C₆H₁₅N

triethylamine

tea

1192

N₂O₅

Dinitrogen pentoxide

n2o5

1193

C₄H₂O₃

Maleic Anhydride

malan

1194

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1195

C₆H₅O

phenoxy radical

phenoxy

1196

C₅H₅NO

2(1H)-Pyridinone

c72762006

1197

C₅H₅NO

2(3H)-Pyridinone

c9000048

1198

C₅H₅NO

2(5H)-Pyridinone

c9000037

1199

C₅H₅NO

2-Pyridinol

c109104

1200

C₅H₅NO

3(2H)-Pyridinone

c9000004

1201

C₅H₅NO

3(4H)-Pyridinone

c9000026

1202

C₅H₅NO

3(6H)-Pyridinone

c9000015

1203

C₅H₅NO

3-Pyridinol

c109002

1204

C₅H₅NO

4(1H)-Pryidinone

c9000060

1205

C₅H₅NO

4(3H)-Pryidinone

c9000059

1206

C₅H₅NO

4-Pyridinol

c626642

1207

C₆H₅OH

phenol

1208

C₆H₆O

2,4-Cyclohexadienone

c24599573

1209

C₆H₆O

2,5-Cyclohexadienone

c5664335

1210

C₆H₅SH

Benzenethiol

phsh

1211

HO₂CCHNH₂CH₂OH

Serine

serine

1212

C₅H₈O₂

Acetylacetone

acac

1213

C₄H₈O₂S

Sulfolane

sulfolane

1214

CH(C₂H₃)₃

trivinyl methane

tvm

1215

C₆H₁₀O

cyclohexanone

chexo

1216

C₆H₁₂O

hexanal

c6h12o

1217

C₃H₇OC₃H₇

di-n-propyl ether

propr

1218

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1219

PF₆^-

Hexafluorophosphate ion

pf6-

1220

SeF₆

Selenium hexafluoride

sef6

1221

SF₅Cl

sulfur chloropentafluoride

sf5cl

1222

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1223

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

1224

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

1225

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1226

C₆H₅F

Fluorobenzene

bzf

1227

C₆H₅Cl

chlorobenzene

bzcl

1228

C₆H₅Br

bromobenzene

bzbr

1229

C₈H₆

Calicene

calicene

1230

C₆H₅CCH

phenylacetylene

phac

1231

C₈H₆

benzocyclobutadiene

bcbd

1232

C₈H₆

Pentalene

pentalene

1233

C₆H₅CHCH₂

Styrene

styrene

1234

C₈H₈

cyclooctatetraene

cot

1235

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1236

CH₃C₆H₄CH₃

meta-xylene

mxylene

1237

CH₃C₆H₄CH₃

paraxylene

pxylene

1238

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1239

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1240

C₈H₁₈

Octane

c8h18

1241

C₆H₅CN

phenyl cyanide

phcn

1242

C₆H₁₂N₂

Triethylenediamine

ted

1243

C₄O₄^--

squarate dianion

c4o4--

1244

S₈

Octasulfur

1245

C₆H₄O₂

parabenzoquinone

pbq

1246

C₄H₄N₂O₂

Uracil

uracil

1247

C₆H₅OCH₃

Anisole

anisole

1248

C₅H₉NO₂

Proline

proline

1249

C₆H₁₂O₂

Methyl pivalate

c598981

1250

C₆H₁₂O₂

Hexanoic acid

hexa

1251

C₄F₄

tetrafluorcyclobutadiene

c4f4

1252

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1253

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1254

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

cf2clcf2cl

1255

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1256

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

cf2clcfcl2

1257

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

1258

C₂F₆

hexafluoroethane

c2f6

1259

IF₇

Iodine heptafluoride

if7

1260

C₆H₄F₂

metadifluorobenzene

mdfb

1261

C₆H₄F₂

orthodifluorobenzene

odfb

1262

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1263

C₉H₈

Indene

indene

1264

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

snt

1265

C₉H₁₂

n-propyl benzene

prbz

1266

C(CN)₄

tetracyanomethane

c5n4

1267

C₅H₄N₄

purine

1268

C₈H₇N

Indole

indole

1269

C₃H₃N₃O₃

cyanuric acid

cyanuric

1270

C₆H₅NO₂

Nitrobenzene

c6h5no2

1271

C₆H₅COOH

benzoic acid

benzo

1272

CH₃COC₆H₅

acetophenone

acph

1273

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

c3cl3n3

1274

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1275

C₁₀H₈

Azulene

azu

1276

C₁₀H₁₆

adamantane

1277

C₆N₄

Tetracyanoethylene

tcne

1278

C₆N₄^-

tetracyanoethylene anion

tcne-

1279

C₁₀H₂₂

Decane

decane

1280

C₄F₆

perfluorobutadiene

c4f6

1281

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1282

C₃F₈

perfluoropropane

c3f8

1283

Fe(CO)₅

Iron pentacarbonyl

ipc

1284

Fe(C₅H₅)₂

ferrocene

fecp2

1285

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1286

C₁₂H₈

Acenaphthylene

acenaph

1287

C₁₂H₁₀

Heptalene

heptalene

1288

C₆H₁₂O₆

Inositol

inositol

1289

C₆F₆

hexafluorobenzene

c6f6

1290

C₁₄H₁₀

Anthracene

anth

1291

C₁₄H₁₀

Phenanthrene

phenanthrene

1292

C₁₂H₁₀N₂

azobenzene

1293

C₁₆H₁₀

Pyrene

pyrene

1294

C₁₈H₁₂

Tetracene

tetracene

1295

C₂₄H₁₂

Coronene

coronene

1296

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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